Details of the Drug

General Information of Drug (ID: DM5SD9E)

• Drug Name: Tricyclic benzimidazole derivative 1
• Synonyms: PMID26161698-Compound-21
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 479.01
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H15Br3N4
  IUPAC Name: 5,6,7-tribromo-2-piperazin-1-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
  Canonical SMILES: C1CC2=C3C(=C(C(=C2Br)Br)Br)N=C(N3C1)N4CCNCC4
  InChI: InChI=1S/C14H15Br3N4/c15-9-8-2-1-5-21-13(8)12(11(17)10(9)16)19-14(21)20-6-3-18-4-7-20/h18H,1-7H2
  InChIKey: FUOROZXAYONUGD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75201489
  TTD ID: D0NY7M

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 5 (CDK5)	TTL4Q97	CDK5_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 7 (CDK7)	TTQYF7G	CDK7_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 8 (CDK8)	TTBJR4L	CDK8_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 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.