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
TTD ID
D09LKN

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.