Details of the Drug

General Information of Drug (ID: DMD1G3Z)

• Drug Name: Roscovitine derivative 1
• Synonyms: PMID26161698-Compound-8
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 472.6
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H32N8O
  IUPAC Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(furan-2-yl)pyridin-3-yl]methyl]purine-2,6-diamine
  Canonical SMILES: C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CN=C(C=C5)C6=CC=CO6
  InChI: InChI=1S/C26H32N8O/c27-18-8-10-19(11-9-18)31-26-32-24(23-25(33-26)34(16-30-23)20-4-1-2-5-20)29-15-17-7-12-21(28-14-17)22-6-3-13-35-22/h3,6-7,12-14,16,18-20H,1-2,4-5,8-11,15,27H2,(H2,29,31,32,33)
  InChIKey: MDEXMDFOZRJJIN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 73353575
  TTD ID: D07DUX

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 5 (CDK5)	TTL4Q97	CDK5_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 7 (CDK7)	TTQYF7G	CDK7_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 9 (CDK9)	TT1LVF2	CDK9_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 9 (CDK9)	DTT	CDK9	4.38E-01	-0.04	-0.1

References

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