Epofolate
(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
Molecular Identity
Epofolate
(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
PubChem CID: 135566069
2D Structure
Properties
C67H92N16O22S3
Molecular Formula
1569.70
Molecular Weight
g/mol
1568.5734
Exact Mass
Da
-2.7
XLogP
Drug-like (Lipinski: < 5)
678
TPSA
May have limited oral absorption
16
H-Bond Donors
32
H-Bond Acceptors
3270
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCCC2C(N2CCOC(=O)OCCSSCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C3=CC=C(C=C3)NCC4=CN=C5C(=N4)C(=O)NC(=N5)N)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC6=CSC(=N6)C)CIsomeric SMILES
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)/CSynonyms(18)
Epofolate958646-17-8Q3XAW4B1DPBMS753493BMS-753493DTXSID20241993RefChem:137314DTXCID50164484UNII-Q3XAW4B1DPBMS 753493Epofolate [WHO-DD]orb1741249SCHEMBL29711527TURJYGRXEJIBGT-OCOMGVANSA-NHY-19868
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Epofolate
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