Details of the Drug

General Information of Drug (ID: DMVP7DL)

Drug Name
PMID29473428-Compound-58
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 515.5
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H30F5N3O3
IUPAC Name
3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid
Canonical SMILES
CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C(CC(=O)O)C(F)(F)F)NC(=O)NC2=C(C=C(C=C2)F)F
InChI
InChI=1S/C25H30F5N3O3/c1-14(2)12-33(13-15(3)4)22-8-5-16(18(11-23(34)35)25(28,29)30)9-21(22)32-24(36)31-20-7-6-17(26)10-19(20)27/h5-10,14-15,18H,11-13H2,1-4H3,(H,34,35)(H2,31,32,36)
InChIKey
LLRWXYAXYSABOE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118898844
ChEBI ID
CHEMBL3746887
TTD ID
D09HVV
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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.