Details of the Drug

General Information of Drug (ID: DMV7DFM)

• Drug Name: Indole-based analog 13
• Synonyms: PMID26161698-Compound-20
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 271.3
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C18H11N2O+
  IUPAC Name: 3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-20-one
  Canonical SMILES: C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O
  InChI: InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1
  InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
• Cross-matching ID:
  PubChem CID: 73293
  ChEBI ID: CHEBI:93765
  TTD ID: D0LX6X

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]
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
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.