General Information of Drug (ID: DMG4WQB)

Drug Name
Biphenyl derivative 1
Synonyms PMID29473428-Compound-55
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 510.7
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H38N6O
IUPAC Name
2-(4-methylphenyl)-N-[2-[2-methylpropyl(pentan-3-yl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
Canonical SMILES
CCC(CC)N(CC(C)C)C1=C(C=C(C=C1)C2=CC=CC=C2C3=NNN=N3)NC(=O)CC4=CC=C(C=C4)C
InChI
InChI=1S/C31H38N6O/c1-6-25(7-2)37(20-21(3)4)29-17-16-24(26-10-8-9-11-27(26)31-33-35-36-34-31)19-28(29)32-30(38)18-23-14-12-22(5)13-15-23/h8-17,19,21,25H,6-7,18,20H2,1-5H3,(H,32,38)(H,33,34,35,36)
InChIKey
CERFYCIXDOVMJH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
121354643
TTD ID
D0OZ8W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Indoleamine 2,3-dioxygenase 1 (IDO1) TTZJYKH I23O1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A patent review of IDO1 inhibitors for cancer.Expert Opin Ther Pat. 2018 Apr;28(4):317-330.