Etarfolatide
(2R)-5-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
Molecular Identity
Etarfolatide
(2R)-5-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID: 135428923
2D Structure
Properties
C29H35N11O11S
Molecular Formula
745.70
Molecular Weight
g/mol
745.2238
Exact Mass
Da
-6.4
XLogP
Drug-like (Lipinski: < 5)
361
TPSA
May have limited oral absorption
12
H-Bond Donors
17
H-Bond Acceptors
1390
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)NCC(C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)NIsomeric SMILES
SMILES: C1=CC(=CC=C1C(=O)N[C@H](CCC(=O)NC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)NSynonyms(16)
Folcepri40UB1H6Q6T479578-27-3EC 20EC-20(2R)-5-(((2S)-2-amino-3-(((2S)-3-carboxy-1-(((1R)-1-carboxy-2-sulfanylethyl)amino)-1-oxopropan-2-yl)amino)-3-oxopropyl)amino)-5-oxo-2-((4-((4-oxo-3H-pteridin-6-yl)methylamino)benzoyl)amino)pentanoic acid(2R)-5-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acidRefChem:591352EtarfolatideEC20 folate peptideEC20UNII-40UB1H6Q6Torb3177327SCHEMBL12642924SCHEMBL29353944
Data from PubChem (NCBI)
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Drug Network
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