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]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 349.4
Logarithm of the Partition Coefficient (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
UNII
1578EUB98L
DrugBank ID
DB12392
TTD ID
D01UXJ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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 Interaction Atlas (MIA) 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) 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.