Details of the Drug

General Information of Drug (ID: DM8PZ46)

Drug Name
PMID29473428-Compound-76
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 342.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H14N2O4S
IUPAC Name
N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
Canonical SMILES
C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2
InChIKey
QYTGSNGNCQHITP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
121325256
ChEBI ID
CHEMBL5191625
TTD ID
D0F4MN
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]
Tryptophan 2,3-dioxygenase (TDO) TTXNCBV T23O_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.