Details of the Drug

General Information of Drug (ID: DM1JXKY)

Drug Name
Imidazo isoindole derivative 1
Synonyms PMID29473428-Compound-35
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 413.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H24FN5
IUPAC Name
(5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
Canonical SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)N3CCC(CC3)[C@H]4C5=C(C=CC=C5F)C6=CN=CN46
InChI
InChI=1S/C25H24FN5/c1-29-15-19(13-28-29)17-5-7-20(8-6-17)30-11-9-18(10-12-30)25-24-21(3-2-4-22(24)26)23-14-27-16-31(23)25/h2-8,13-16,18,25H,9-12H2,1H3/t25-/m0/s1
InChIKey
UJGQDAMZVUNFBQ-VWLOTQADSA-N
Cross-matching ID
PubChem CID
122650373
ChEBI ID
CHEMBL4522927
TTD ID
D0WR7B
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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.