Details of the Drug

General Information of Drug (ID: DMMFC0V)

Drug Name
US9409892, 136
Synonyms SCHEMBL15268512; CHEMBL3893046; WTLXLQBMAJRSSQ-UHFFFAOYSA-N; BDBM241041; US9409892, 136; 3-{[1-(5-Fluoro-pyridin-3-yl)-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl]amino}-2,2-dimethyl-propionic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 475.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H22FN3O5
IUPAC Name
3-[[1-(5-fluoropyridin-3-yl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid
Canonical SMILES
CC(C)(CNC(=O)C1=C(C2=C(C=C(C=C2)OC3=CC=CC=C3)C(=N1)C4=CC(=CN=C4)F)O)C(=O)O
InChI
InChI=1S/C26H22FN3O5/c1-26(2,25(33)34)14-29-24(32)22-23(31)19-9-8-18(35-17-6-4-3-5-7-17)11-20(19)21(30-22)15-10-16(27)13-28-12-15/h3-13,31H,14H2,1-2H3,(H,29,32)(H,33,34)
InChIKey
WTLXLQBMAJRSSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71735619
ChEBI ID
CHEMBL3893046
TTD ID
D0VK5C
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HIF-prolyl hydroxylase 2 (HPH-2) TT9ISBX EGLN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 4-hydroxy-isoquinoline compounds as HIF hydroxylase inhibitors. US9409892.