Basic information
- CAS
80576-83-6- Standard SMILES
CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1- InChIKey
FSIRXIHZBIXHKT-UHFFFAOYSA-N- Molecular formula
- C22H25N7O5
- Average molar mass
- 467.5 g/mol
- Monoisotopic mass
- 467.19171692
Names & identifiers
- Preferred name
- 2-[[4-[1-(2,4-Diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid
- IUPAC
- 2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid
- English name
- Edatrexate
- Molecular formula
- C22H25N7O5
- Molecular weight
- 467.48
Names & synonyms
10-EdAMCHEMBL97982-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acidCGP 30694;NSC 626715SCHEMBL165012710-Ethyl-10-dezaz-aminopterinBDBM50004544NSC626715NCI60_008442NS001214182-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid(10-EDAM)
Show more names
EDXCGP 30694EdatrexateNSC 626715Ida ChushaPSYLLIUMSEEDFSIRXIHZBIXHKT-MHTVFEQDSA-N10-Ethyl-10-deazaaminopterin10-Ethyl-10-deazaaminopterineN-[4-[1-[(2,4-Diaminopteridin-6-yl)methyl]propyl]benzoyl]-L-glutamic acid
N-[4-[1-[(2,4-Diamino-6-pteridinyl)-methyl]propyl]benzoyl]-L-glutamic acid2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid(1.75H2O)2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid(10-Et-10-DA)2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid(Edatrexate)
Database identifiers
- CAS
80576-83-6- PubChem CID
- 54586
- ChEMBL
CHEMBL9798
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 718
Physicochemical properties
- Density
- 1.441 · 1.441±0.06 g/cm3(Predicted)
- pka
- 3.56 · 3.56±0.10(Predicted)
- NCI Dictionary of Cancer Terms
- edatrexate
- FDA UNII
- 4 X6Z1HRR · JT4X6Z1HRR
- NCI Drug Dictionary
- edatrexate
Chemistry & industry
Applications
UsesAntineoplastic.
Suppliers8 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
重庆卡兰医药有限公司[email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Additional notes
DefinitionChEBI: Edatrexate is a glutamic acid derivative.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…