Details of the Drug

General Information of Drug (ID: DMC0PUI)

Drug Name
US9340511, 7
Synonyms SCHEMBL522957; CHEMBL3960288; AWHJVFRHVNXXDF-UHFFFAOYSA-N; BDBM227558; US9340511, 7; 2-[4-hydroxy-1-methyl-7-(3,5-difluoro-phenoxy)-isoquinoline-3-carboxamido]acetic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 388.3
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H14F2N2O5
IUPAC Name
2-[[7-(3,5-difluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
Canonical SMILES
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC(=CC(=C3)F)F
InChI
InChI=1S/C19H14F2N2O5/c1-9-15-7-12(28-13-5-10(20)4-11(21)6-13)2-3-14(15)18(26)17(23-9)19(27)22-8-16(24)25/h2-7,26H,8H2,1H3,(H,22,27)(H,24,25)
InChIKey
AWHJVFRHVNXXDF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11176709
ChEBI ID
CHEMBL3960288
TTD ID
D0V6AZ
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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 Process for making isoquinoline compounds. US9708269.