Details of the Drug

General Information of Drug (ID: DMF8MIB)

Drug Name
US8669361, 107
Synonyms SCHEMBL2517841; CHEMBL3652623; OEPCHHARAQRIEP-NSHDSACASA-N; BDBM119383; US8669361, 107; (S)-5-amino-N-(5-(3-aminopiperidin-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluorophenyl)thiazole-4-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 415.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H22FN7OS
IUPAC Name
5-amino-N-[5-[(3S)-3-aminopiperidin-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
Canonical SMILES
CN1C(=C(C=N1)NC(=O)C2=C(SC(=N2)C3=CC=CC=C3F)N)N4CCC[C@@H](C4)N
InChI
InChI=1S/C19H22FN7OS/c1-26-19(27-8-4-5-11(21)10-27)14(9-23-26)24-17(28)15-16(22)29-18(25-15)12-6-2-3-7-13(12)20/h2-3,6-7,9,11H,4-5,8,10,21-22H2,1H3,(H,24,28)/t11-/m0/s1
InChIKey
OEPCHHARAQRIEP-NSHDSACASA-N
Cross-matching ID
PubChem CID
53482332
TTD ID
D0I0CN

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 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use. US8669361.