Avoralstat
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid
Molecular Identity
Avoralstat
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID: 86566678
2D Structure
Properties
C28H27N5O5
Molecular Formula
513.50
Molecular Weight
g/mol
513.2012
Exact Mass
Da
3.2
XLogP
Drug-like (Lipinski: < 5)
167
TPSA
May have limited oral absorption
5
H-Bond Donors
7
H-Bond Acceptors
900
Complexity
SMILES
Canonical SMILES
SMILES: COC1=CC(=C(C=C1C=C)C(=O)NC2=CC=C(C=C2)C(=N)N)C3=C(N=C(C=C3)C(=O)NCC4CC4)C(=O)OIsomeric SMILES
SMILES: COC1=CC(=C(C=C1C=C)C(=O)NC2=CC=C(C=C2)C(=N)N)C3=C(N=C(C=C3)C(=O)NCC4CC4)C(=O)OSynonyms(20)
Avoralstat918407-35-9BCX-4161BCX41613-(2-((4-Carbamimidoylphenyl)carbamoyl)-4-ethenyl-5-methoxyphenyl)-6-((cyclopropylmethyl)carbamoyl)pyridine-2-carboxylic acid3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acidUX17773O152-Pyridinecarboxylic acid, 3-(2-(((4-(aminoiminomethyl)phenyl)amino)carbonyl)-4-ethenyl-5-methoxyphenyl)-6-(((cyclopropylmethyl)amino)carbonyl)-3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acidavoralstatum3-(2-((4-carbamimidoylphenyl)carbamoyl)-4-ethenyl-5-methoxyphenyl)-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acidRefChem:115802811-719-1Avoralstat [INN]3-(2-((4-carbamimidoylphenyl)carbamoyl)-5-methoxy-4-vinylphenyl)-6-((cyclopropylmethyl)carbamoyl)picolinic acid
Data from PubChem (NCBI)
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