AG 85 (CAS 152503-91-8): properties, price, suppliers and safety

What is AG 85?

Plain description, key identifiers and synonyms

AG 85 is a chemical substance with the molecular formula C27H22N4O3S and a molar mass of 482.57 g/mol. Its CAS registry number is 152503-91-8. The IUPAC name is 6-[(4-indol-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: 6-[(4-indol-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one
CAS number: 152503-91-8 CAS number cross-checked
Molecular formula: C₂₇H₂₂N₄O₃S
UNII: 538ZZ20TPY
InChIKey: RZPDNDSSUGJDEO-UHFFFAOYSA-N
InChI: InChI=1S/C27H22N4O3S/c1-3-15-30(18-20-8-13-25-24(17-20)27(32)29-19(2)28-25)22-9-11-23(12-10-22)35(33,34)31-16-14-21-6-4-5-7-26(21)31/h1,4-14,16-17H,15,18H2,2H3,(H,28,29,32)
SMILES (canonical and isomeric): CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)S(=O)(=O)N4C=CC5=CC=CC=C54)C(=O)N1

Synonyms

AG 85 (pharmaceutical)
6-[(4-indol-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-2-methyl-1H-quinazolin-4-one
6-(((4-((1H-Indol-1-yl)sulfonyl)phenyl)(prop-2-yn-1-yl)amino)methyl)-2-methylquinazolin-4(3H)-one
6-[(4-indol-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one
6-({[4-(1H-indole-1-sulfonyl)phenyl](prop-2-yn-1-yl)amino}methyl)-2-methyl-3,4-dihydroquinazolin-4-one
N-(N4-((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)-N4-(prop-2-ynyl)sulfanilyl)indole
1-((4-(((1,4-Dihydro-2-methyl-4-oxo-6-quinazolinl)methyl)-2-propynylamino)phenyl)sulfonyl)-1H-indole
1-((4-(((1,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)phenyl)sulfonyl)-1H-indole
1H-Indole, 1-((4-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinl)methyl)-2-propynylamino)phenyl)sulfonyl)-
1H-Indole, 1-((4-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)phenyl)sulfonyl)-
4(3H)-quinazolinone, 6-(((4-(1H-indol-1-ylsulfonyl)phenyl)-2-propyn-1-ylamino)methyl)-2-methyl-
6-(((4-(1H-Indol-1-ylsulfonyl)phenyl)-2-propyn-1-ylamino)methyl)-2-methyl-4(3H)-quinazolinone
6-({[4-(1H-Indole-1-sulfonyl)phenyl](prop-2-yn-1-yl)amino}methyl)-2-methylquinazolin-4(1H)-one
6-({[4-(Indole-1-sulfonyl)-phenyl]-prop-2-ynyl-amino}-methyl)-2-methyl-3H-quinazolin-4-one

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight	482.57 g/molcalc.
Exact mass	482.1413 Dacalc.
LogP (octanol/water)	4.06calc.
Topological polar surface area	88.06 Å²calc.
Hydrogen bond donors	1calc.
Hydrogen bond acceptors	5calc.
Rotatable bonds	6calc.
Heavy atoms	35calc.
Rings	5calc.
Aromatic rings	5calc.
Fraction sp3 carbons	0.11calc.
Formal charge	0calc.
Stereocentres	0calc.
Lipinski rule of five	Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

O=c1[nH]cnc2ccc(CNc3ccc(S(=O)(=O)n4ccc5ccccc54)cc3)cc12

5 rings, 31 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

AG 85 suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade AG 85 can send you quotes. Your contact details stay private until you accept a quote.

Request quotes Sell this chemical

AG 85 price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Industries and functions

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code AG 85 is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024

$18.4B

+10.5% vs 2023, imports $24.8B

2019 to 2024

Top exporters

Ireland43.6%
Switzerland * partner reported26.3%
China7.9%

Top importers

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for AG 85 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Parent and salt forms, stereoisomers, similar structures and isomers

Same formula isomers

Different compounds that share this molecular formula

All isomers

1-Methyl-8-(4-(quinolin-2-ylmethoxy)phenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazole-6-carboxamide chemical structure, C27H22N4O3S, CAS 364762-86-7

1-Methyl-8-(4-(quinolin-2-ylmethoxy)phenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazole-6-carboxamide364762-86-7C₂₇H₂₂N₄O₃S1 supplier

2-((2-(Indolin-1-yl)-2-oxoethyl)thio)-3-(4-methoxyphenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one chemical structure, C27H22N4O3S, CAS 536707-28-5

2-((2-(Indolin-1-yl)-2-oxoethyl)thio)-3-(4-methoxyphenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one536707-28-5C₂₇H₂₂N₄O₃S

2-((2-(Indolin-1-yl)-2-oxoethyl)thio)-3-(3-methoxyphenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one chemical structure, C27H22N4O3S, CAS 536706-34-0

2-((2-(Indolin-1-yl)-2-oxoethyl)thio)-3-(3-methoxyphenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one536706-34-0C₂₇H₂₂N₄O₃S

N-(4,5-Diphenyl-1,3-oxazol-2-yl)-2-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide chemical structure, C27H22N4O3S, CAS 708291-87-6

N-(4,5-Diphenyl-1,3-oxazol-2-yl)-2-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide708291-87-6C₂₇H₂₂N₄O₃S

N-[2-(1H-Benzimidazol-2-yl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide chemical structure, C27H22N4O3S, CAS 325977-40-0

N-[2-(1H-Benzimidazol-2-yl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide325977-40-0C₂₇H₂₂N₄O₃S

2-Morpholino-5-(2-(naphthalen-2-yl)-2-oxoethyl)-7-phenylthiazolo[4,5-d]pyridazin-4(5H)-one chemical structure, C27H22N4O3S, CAS 1021020-21-2

2-Morpholino-5-(2-(naphthalen-2-yl)-2-oxoethyl)-7-phenylthiazolo[4,5-d]pyridazin-4(5H)-one1021020-21-2C₂₇H₂₂N₄O₃S

N-(3-(4-Methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-4-methyl-2-phenylthiazole-5-carboxamide chemical structure, C27H22N4O3S, CAS 1170900-55-6

N-(3-(4-Methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-4-methyl-2-phenylthiazole-5-carboxamide1170900-55-6C₂₇H₂₂N₄O₃S

3-(1H-Indol-3-yl)-N-(4-oxo-2-((2-oxo-2-phenylethyl)thio)quinazolin-3(4H)-yl)propanamide chemical structure, C27H22N4O3S, CAS 422278-71-5

3-(1H-Indol-3-yl)-N-(4-oxo-2-((2-oxo-2-phenylethyl)thio)quinazolin-3(4H)-yl)propanamide422278-71-5C₂₇H₂₂N₄O₃S

N-[2-(1H-Benzimidazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide chemical structure, C27H22N4O3S, CAS 202827-58-5

N-[2-(1H-Benzimidazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide202827-58-5C₂₇H₂₂N₄O₃S

(2Z)-5-(3-Methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide chemical structure, C27H22N4O3S, CAS 1114322-97-2

(2Z)-5-(3-Methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide1114322-97-2C₂₇H₂₂N₄O₃S

Ethyl 4-(2-{[2-(naphthalen-1-yl)pyrazolo[1,5-A]pyrazin-4-yl]sulfanyl}acetamido)benzoate chemical structure, C27H22N4O3S, CAS 1040659-05-9

Ethyl 4-(2-{[2-(naphthalen-1-yl)pyrazolo[1,5-A]pyrazin-4-yl]sulfanyl}acetamido)benzoate1040659-05-9C₂₇H₂₂N₄O₃S

(6Z)-5-Imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one chemical structure, C27H22N4O3S, CAS 428822-62-2

(6Z)-5-Imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one428822-62-2C₂₇H₂₂N₄O₃S

Guides for buyers

Practical guides that help when you source, ship or handle AG 85

AG 85

Key facts

What is AG 85?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

AG 85 suppliers

AG 85 price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Guides for buyers

Get quotes for AG 85

Key facts

What is AG 85?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

AG 85 suppliers

AG 85 price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Related chemicals

Same formula isomers

Guides for buyers

Get quotes for AG 85