Details of the Drug

General Information of Drug (ID: DMNE1FR)

Drug Name

Resminostat

Synonyms

Resminostat; 864814-88-0; 4SC-201; RAS2410; Resminostat (RAS2410); UNII-1578EUB98L; (E)-3-(1-((4-((dimethylamino)methyl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-N-hydroxyacrylamide; BYK408740; 1578EUB98L; Resminostat [INN]; 4SC 201; Resminostat 4SC-201; Resminostat (4SC-201); SCHEMBL295541; SCHEMBL295540; GTPL7502; EX-A542; DTXSID50235587; MolPort-027-720-936; AOB87187; BCP02538; 4SC201; ZINC13983495; s2693; AKOS030526945; SB16667; DB12392; CS-1521; API0013984; BC261895

Indication

Disease Entry	ICD 11	Status	REF
Hepatocellular carcinoma	2C12.02	Phase 2	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

349.4

Topological Polar Surface Area (xlogp)

0.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H19N3O4S
IUPAC Name: (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
Canonical SMILES: CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)/C=C/C(=O)NO
InChI: InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+
InChIKey: FECGNJPYVFEKOD-VMPITWQZSA-N

Cross-matching ID

PubChem CID: 11609955
CAS Number: 864814-88-0
DrugBank ID: DB12392
TTD ID: D01UXJ

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

Hepatocellular carcinoma

ICD Disease Classification

2C12.02

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	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7502).
2	2011 Pipeline of 4SC AG.
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	Anticancer activities of histone deacetylase inhibitors. Nat Rev Drug Discov. 2006 Sep;5(9):769-84.