Details of the Drug

General Information of Drug (ID: DM0HU5O)

• Drug Name: Pyrrolo[2,3-d]pyrimidine derivative 9
• Synonyms: PMID26161698-Compound-1
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 476.6
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C26H36N8O
  IUPAC Name: 7-cyclopentyl-N,N-dimethyl-2-[[5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
  Canonical SMILES: CC(C)N1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C(N(C4=N3)C5CCCC5)C(=O)N(C)C
  InChI: InChI=1S/C26H36N8O/c1-18(2)32-11-13-33(14-12-32)21-9-10-23(27-17-21)29-26-28-16-19-15-22(25(35)31(3)4)34(24(19)30-26)20-7-5-6-8-20/h9-10,15-18,20H,5-8,11-14H2,1-4H3,(H,27,28,29,30)
  InChIKey: XVVBHKGQHJECBA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44818950
  TTD ID: D08KKC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 4 (CDK4)	TT0PG8F	CDK4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cyclin-dependent kinase 1 (CDK1)	DTT	CDK1	5.27E-108	1.97	3.12
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19
Cyclin-dependent kinase 4 (CDK4)	DTT	CDK4	3.30E-72	0.65	2.39

References

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