Details of the Drug

General Information of Drug (ID: DMXHN1V)

Drug Name
US8759338, 12
Synonyms SCHEMBL1710271; CHEMBL3639846; BDBM124908; US8759338, 12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 433.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H21F2N7
IUPAC Name
N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)quinazolin-8-amine
Canonical SMILES
C1C[C@@H](CN(C1)C2=NC=NC=C2NC3=CC=CC4=CN=C(N=C43)C5=C(C=CC=C5F)F)N
InChI
InChI=1S/C23H21F2N7/c24-16-6-2-7-17(25)20(16)22-28-10-14-4-1-8-18(21(14)31-22)30-19-11-27-13-29-23(19)32-9-3-5-15(26)12-32/h1-2,4,6-8,10-11,13,15,30H,3,5,9,12,26H2/t15-/m0/s1
InChIKey
XPBFQTIASOFUJQ-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
46182813
TTD ID
D0P4NQ

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 Heterocyclic kinase inhibitors. US8759338.