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Screening compounds

Mdl 100240

Also known as Mdl 100,240, MDL 100142, MDL-100,142

CAS 142695-08-7Formula C26H28N2O5SMolar mass 480.59 g/mol
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Mdl 100240 chemical structure, C26H28N2O5S, CAS 142695-08-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
142695-08-7
Formula
C26H28N2O5S
Molar mass
480.59 g/mol
HS code
293379
Category
Screening compounds

What is Mdl 100240?

Plain description, key identifiers and synonyms

Mdl 100240 is a chemical substance with the molecular formula C26H28N2O5S and a molar mass of 480.59 g/mol. Its CAS registry number is 142695-08-7. The IUPAC name is (4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CAS number
142695-08-7 CAS number cross-checked
Molecular formula
C26H28N2O5S
UNII
0K57643Y3A
InChIKey
AIEZUMPHACQOGT-BJESRGMDSA-N
InChI
InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m0/s1
Canonical SMILES
CC(=O)SC(Cc1ccccc1)C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O
Isomeric SMILES
CC(=O)S[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CC3=CC=CC=C3[C@H]4CCC[C@H](N4C2=O)C(=O)O

Synonyms

  • Mdl 100,240
  • MDL 100142
  • MDL-100,142
  • MDL-100,240
  • (4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
  • Mdl 100,142
  • M 100240
  • Hoechst-marion roussel 100240
  • (4S,7S,12bR)-7-((S)-2-(acetylthio)-3-phenylpropanamido)-6-oxo-1,2,3,4,6,7,8,12b-octahydrobenzo[c]pyrido[1,2-a]azepine-4-carboxylic acid
  • (4S,7S,12bR)-7-{[(2S)-2-(Acetylsulfanyl)-1-hydroxy-3-phenylpropylidene]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid
  • 7-{[2-(Acetylsulfanyl)-1-hydroxy-3-phenylpropylidene]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid
  • Pyrido(2,1-a)(2)benzazepine-4-carboxylic acid, 7-(((2S)-2-(acetylthio)-1-oxo-3-phenylpropyl)amino)-1,2,3,4,6,7,8,12b-octahydro-6-oxo-, (4S,7S,12br)-

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
480.59 g/molcalc.
Exact mass
480.1719 Dacalc.
LogP (octanol/water)
3.13calc.
Topological polar surface area
103.8 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
6calc.
Heavy atoms
34calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.39calc.
Formal charge
0calc.
Stereocentres
4calc.
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

Murcko scaffold of this chemical, O=C(CCc1ccccc1)NC1Cc2ccccc2C2CCCCN2C1=O

O=C(CCc1ccccc1)NC1Cc2ccccc2C2CCCCN2C1=O

4 rings, 27 atoms.

2 other chemicals share 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.

Mdl 100240 suppliers

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Mdl 100240 price

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Vasopeptidase Inhibitors

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 Mdl 100240 is traded under.

HS 2933.79Indicative HS code

Lactams, other lactams

World exports in 2024
$16.2B
−64.4% vs 2023, imports $15.4B
2019 to 2024
Top exporters
  1. Ireland37.0%
  2. France * partner reported15.6%
  3. Spain11.3%
Top importers
  1. Germany27.8%
  2. Ireland18.9%
  3. Panama * partner reported12.9%

* Partner reported figures, a lower bound.

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

The HS code shown for Mdl 100240 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Mdl 100240, based on the data on this page

What is Mdl 100240?

Mdl 100240 is a chemical substance with the molecular formula C26H28N2O5S and a molar mass of 480.59 g/mol. Its CAS registry number is 142695-08-7. The IUPAC name is (4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.

What is the CAS number of Mdl 100240?

The CAS registry number of Mdl 100240 is 142695-08-7.

What is the molecular formula and weight of Mdl 100240?

The molecular formula of Mdl 100240 is C26H28N2O5S and its molar mass is 480.59 g/mol.

What is Mdl 100240 used for?

Known uses and roles of Mdl 100240 include building blocks in research and laboratory, screening compounds in research and laboratory and vasopeptidase inhibitors.

Is Mdl 100240 hazardous?

No GHS hazard classification for Mdl 100240 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Mdl 100240?

Mdl 100240 is usually classified under HS code 293379 (Lactams, other lactams). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Mdl 100240?

Post a free request on CompoundList and suppliers of Mdl 100240 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Mdl 100240?

Suppliers quote Mdl 100240 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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