Epofolate
Also known as BMS 753493
Key facts
What buyers check first
What is Epofolate?
Plain description, key identifiers and synonyms
Epofolate is a folate receptor-targeting antimitotic agent with potential antineoplastic activity. Epofolate contains an epothilone moiety linked to a single folate molecule. Mediated through the folate moiety, this agent delivers the antimitotic epothilone component into cells expressing folic acid receptors, frequently upregulated in many types of tumor cells. After ligand-receptor internalization, the epothilone moiety induces microtubule polymerization and stabilizes microtubules against depolymerization, resulting in the inhibition of mitosis and cellular proliferation.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- CAS number
- 958646-17-8 CAS number cross-checked
- Molecular formula
- C67H92N16O22S3
- UNII
- Q3XAW4B1DP
- InChIKey
- TURJYGRXEJIBGT-OCOMGVANSA-N
- InChI
- InChI=1S/C67H92N16O22S3/c1-32-9-7-11-45-46(26-47(33(2)23-38-30-106-35(4)74-38)105-52(90)27-48(84)67(5,6)55(92)34(3)54(32)91)83(45)19-20-103-66(102)104-21-22-107-108-31-44(63(100)101)80-60(96)43(25-51(88)89)79-58(94)40(10-8-18-71-64(68)69)77-59(95)42(24-50(86)87)76-49(85)17-16-41(62(98)99)78-57(93)36-12-14-37(15-13-36)72-28-39-29-73-56-53(75-39)61(97)82-65(70)81-56/h12-15,23,29-30,32,34,40-48,54,72,84,91H,7-11,16-22,24-28,31H2,1-6H3,(H,76,85)(H,77,95)(H,78,93)(H,79,94)(H,80,96)(H,86,87)(H,88,89)(H,98,99)(H,100,101)(H4,68,69,71)(H3,70,73,81,82,97)/b33-23+/t32-,34+,40-,41-,42-,43-,44-,45+,46-,47-,48-,54-,83?/m0/s1
- Canonical SMILES
- CC(=Cc1csc(C)n1)C1CC2C(CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2CCOC(=O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
- Isomeric SMILES
- C[C@H]1CCC[C@@H]2[C@@H](N2CCOC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C3=CC=C(C=C3)NCC4=CN=C5C(=N4)C(=O)NC(=N5)N)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C6=CSC(=N6)C)/C
Synonyms
- BMS 753493
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 | 1,569.76 g/molcalc.Computed value |
|---|---|
| Exact mass | 1,568.5734 Dacalc.Computed value |
| LogP (octanol/water) | 0.82calc.Computed value |
| Topological polar surface area | 603.9 Ųcalc.Computed value |
| Hydrogen bond donors | 16calc.Computed value |
| Hydrogen bond acceptors | 29calc.Computed value |
| Rotatable bonds | 36calc.Computed value |
| Heavy atoms | 108calc.Computed value |
| Rings | 6calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.55calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 13calc.Computed value |
| Lipinski rule of five | Fails (3 violations)calc.Computed value |
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=C1CCCCCCC2C(CC(C=Cc3cscn3)OC(=O)CCC1)N2CCOC(=O)OCCSSCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc1](/scaffold/BJBMQEVOALORFJ-UHFFFAOYSA-N/structure.svg)
O=C1CCCCCCC2C(CC(C=Cc3cscn3)OC(=O)CCC1)N2CCOC(=O)OCCSSCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc1
6 rings, 78 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.
Epofolate suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Epofolate can send you quotes. Your contact details stay private until you accept a quote.
Epofolate price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
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 Epofolate is traded under.
Compounds containing an unfused thiazole ring (whether or not hydrogenated) in the…
- Switzerland * partner reported36.4%
- Ireland28.8%
- China10.0%
- Canada33.4%
- United States14.4%
- Ireland13.1%
* Partner reported figures, a lower bound.
The HS code shown for Epofolate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Frequently asked questions
Quick answers about Epofolate, based on the data on this page
What is Epofolate?
What is the CAS number of Epofolate?
What is the molecular formula and weight of Epofolate?
Is Epofolate hazardous?
What is the HS code of Epofolate?
Where can I buy Epofolate?
What is the price of Epofolate?
Guides for buyers
Practical guides that help when you source, ship or handle Epofolate
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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