Details of the Drug

General Information of Drug (ID: DMOASLQ)

Drug Name
PMID29473428-Compound-53
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 500.6
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H29FN6O2
IUPAC Name
1-(2-fluorophenyl)-3-[3-[(E)-pent-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
Canonical SMILES
CCCOC1=C(C=C(C=C1NC(=O)NC2=CC=CC=C2F)C3=CC=CC=C3C4=NNN=N4)C/C=C/CC
InChI
InChI=1S/C28H29FN6O2/c1-3-5-6-11-19-17-20(21-12-7-8-13-22(21)27-32-34-35-33-27)18-25(26(19)37-16-4-2)31-28(36)30-24-15-10-9-14-23(24)29/h5-10,12-15,17-18H,3-4,11,16H2,1-2H3,(H2,30,31,36)(H,32,33,34,35)/b6-5+
InChIKey
KTJPMWGPZICNCM-AATRIKPKSA-N
Cross-matching ID
PubChem CID
121339539
ChEBI ID
CHEMBL5800713
TTD ID
D09LKN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.