Details of the Drug

General Information of Drug (ID: DME1A80)

Drug Name
US8921389, 210
Synonyms
SCHEMBL12502343; CHEMBL3639757; VSKYLKKDQYXUIH-UHFFFAOYSA-N; BDBM141750; US8921389, 210; 3-{[1-Benzyl-5-hydroxy-2-oxo-3-(2-trifluoromethyl-phenyl)-1,2-dihydro-[1,7]naphthyridine-6-carbonyl]-amino}-propionic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 511.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H20F3N3O5
IUPAC Name
3-[[1-benzyl-5-hydroxy-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,7-naphthyridine-6-carbonyl]amino]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)CN2C3=CN=C(C(=C3C=C(C2=O)C4=CC=CC=C4C(F)(F)F)O)C(=O)NCCC(=O)O
InChI
InChI=1S/C26H20F3N3O5/c27-26(28,29)19-9-5-4-8-16(19)17-12-18-20(32(25(17)37)14-15-6-2-1-3-7-15)13-31-22(23(18)35)24(36)30-11-10-21(33)34/h1-9,12-13,35H,10-11,14H2,(H,30,36)(H,33,34)
InChIKey
VSKYLKKDQYXUIH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60152500
ChEBI ID
CHEMBL3639757
TTD ID
D02IRO
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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 Naphthyridine derivatives as inhibitors of Hypoxia inducible factor (HIF) hydroxylase. US9695170.