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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 358.4
  Topological Polar Surface Area (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 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

References

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• [15] Discovery of 4-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide (FN-1501), an FLT3- and CDK-Kinase Inhibitor with Potentially High Efficiency against Acute Myelocytic Leukemia. J Med Chem. 2018 Feb 22;61(4):1499-1518.
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