Details of the Drug

General Information of Drug (ID: DMSBRHJ)

Drug Name
US8759338, 2
Synonyms SCHEMBL1710174; CHEMBL3685735; BDBM124898; US8759338, 2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 448.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H22F2N6O
IUPAC Name
(3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]pyridin-4-yl]piperidin-4-ol
Canonical SMILES
C1CN(C[C@H]([C@H]1O)N)C2=C(C=NC=C2)NC3=CC=CC4=CN=C(N=C43)C5=C(C=CC=C5F)F
InChI
InChI=1S/C24H22F2N6O/c25-15-4-2-5-16(26)22(15)24-29-11-14-3-1-6-18(23(14)31-24)30-19-12-28-9-7-20(19)32-10-8-21(33)17(27)13-32/h1-7,9,11-12,17,21,30,33H,8,10,13,27H2/t17-,21+/m1/s1
InChIKey
WAISNUDWNYJNMT-UTKZUKDTSA-N
Cross-matching ID
PubChem CID
46186003
TTD ID
D0GV1S

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.