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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

404.5

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.
3	Protein methyltransferases as a target class for drug discovery. Nat Rev Drug Discov. 2009 Sep;8(9):724-32.
4	Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
5	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
6	Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.
7	NVP-LAQ824 is a potent novel histone deacetylase inhibitor with significant activity against multiple myeloma. Blood. 2003 Oct 1;102(7):2615-22.
8	Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
9	Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.
10	2011 Pipeline of 4SC AG.