Details of the Drug

General Information of Drug (ID: DM3MRD9)

Drug Name
BDBM50061608
Synonyms CHEMBL3394165; SCHEMBL12696206; BDBM50061608
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 391.5
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H21N7S
IUPAC Name
5-[3-[6-(cyclohexylamino)pyrazin-2-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
Canonical SMILES
C1CCC(CC1)NC2=NC(=CN=C2)C3=CNC4=C3C=C(C=C4)C5=NN=C(S5)N
InChI
InChI=1S/C20H21N7S/c21-20-27-26-19(28-20)12-6-7-16-14(8-12)15(9-23-16)17-10-22-11-18(25-17)24-13-4-2-1-3-5-13/h6-11,13,23H,1-5H2,(H2,21,27)(H,24,25)
InChIKey
NZRCHCMMQGWKLZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
68356855
TTD ID
D06OKX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PIM-3 protein kinase (PIM3) TTCGOIN PIM3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PIM-3 protein kinase (PIM3) DTT PIM3 7.86E-06 0.78 3.44
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Azole compounds as PIM inhibitors. US9321756.