Details of the Drug

General Information of Drug (ID: DMSZIP5)

• Drug Name: SB-639
• Synonyms: SB-639; CHEMBL491316; AC1OCG09; SCHEMBL13118363; BDBM50248476; US8551988, 72; N-hydroxy-3-(2-phenethyl-1-(2-(pyrrolidin-1-yl)ethyl)-1H-benzo[d]imidazol-5-yl)acrylamide; (E)-N-hydroxy-3-[2-phenethyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

• Therapeutic Class: Anticancer Agents
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 404.5
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C24H28N4O2
  IUPAC Name: (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide
  Canonical SMILES: C1CCN(C1)CCN2C3=C(C=C(C=C3)/C=C/C(=O)NO)N=C2CCC4=CC=CC=C4
  InChI: InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+
  InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
• Cross-matching ID:
  PubChem CID: 6918877
  TTD ID: D07FPY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Solid tumour/cancer
• ICD Disease Classification: 2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	6.27E-01	0.11	0.33

References

• [1] Epigenetics in vascular disease - therapeutic potential of new agents. Curr Vasc Pharmacol. 2014 Jan;12(1):77-86.
• [2] Histone deacetylase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med Chem. 2007 Sep;7(5):576-92.