Details of the Drug

General Information of Drug (ID: DMC67G4)

Drug Name
US8669361, 103
Synonyms SCHEMBL2525678; CHEMBL3652621; NVTPYRCDKQXUGU-VIFPVBQESA-N; BDBM119381; US8669361, 103; (S)-5-amino-N-(5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 419.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C18H19F2N7OS
IUPAC Name
5-amino-N-[5-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
Canonical SMILES
C1C[C@@H](CN(C1)C2=C(C=NN2)NC(=O)C3=C(SC(=N3)C4=C(C=CC=C4F)F)N)N
InChI
InChI=1S/C18H19F2N7OS/c19-10-4-1-5-11(20)13(10)18-25-14(15(22)29-18)17(28)24-12-7-23-26-16(12)27-6-2-3-9(21)8-27/h1,4-5,7,9H,2-3,6,8,21-22H2,(H,23,26)(H,24,28)/t9-/m0/s1
InChIKey
NVTPYRCDKQXUGU-VIFPVBQESA-N
Cross-matching ID
PubChem CID
53482276
TTD ID
D0WH9N

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.