Details of the Drug

General Information of Drug (ID: DMP2QDM)

Drug Name
Isosteric imidazolyl pyrimidine derivative 1
Synonyms PMID26161698-Compound-37
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 358.4
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H18N6O2S
IUPAC Name
N-hydroxy-5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide
Canonical SMILES
CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(S3)C(=O)NO
InChI
InChI=1S/C16H18N6O2S/c1-9(2)22-10(3)18-8-12(22)11-6-7-17-16(19-11)20-14-5-4-13(25-14)15(23)21-24/h4-9,24H,1-3H3,(H,21,23)(H,17,19,20)
InChIKey
CKZXHZVEFKLZPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44555024
TTD ID
D0QR1Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_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
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.