Details of the Drug

General Information of Drug (ID: DM0RI7F)

• Drug Name: Palbociclib/ribociclib analog 1
• Synonyms: PMID26161698-Compound-4
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 432.5
  Topological Polar Surface Area (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C23H28N8O
  IUPAC Name: 4-[(5-piperazin-1-ylpyridin-2-yl)amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
  Canonical SMILES: C1CCC2(CC1)CNC(=O)C3=CC4=CN=C(N=C4N23)NC5=NC=C(C=C5)N6CCNCC6
  InChI: InChI=1S/C23H28N8O/c32-21-18-12-16-13-26-22(28-19-5-4-17(14-25-19)30-10-8-24-9-11-30)29-20(16)31(18)23(15-27-21)6-2-1-3-7-23/h4-5,12-14,24H,1-3,6-11,15H2,(H,27,32)(H,25,26,28,29)
  InChIKey: TWTKMJWAXOPXSX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89798202
  CAS Number: 1374743-01-7
  TTD ID: D03HED

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]
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 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

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• [10] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [11] Agreement signed with Prostagenics to develop prostate cancer treatment. Innovate Oncology, Inc. 2005.
• [12] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
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• [16] Dual CDK4/CDK6 inhibition induces cell-cycle arrest and senescence in neuroblastoma. Clin Cancer Res. 2013 Nov 15;19(22):6173-82.
• [17] Liposarcoma: molecular genetics and therapeutics. Sarcoma. 2011;2011:483154.