Details of the Drug

General Information of Drug (ID: DMM2I9G)

Drug Name
ischemin
Synonyms MS120
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 335.4
Topological Polar Surface Area (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H17N3O4S
IUPAC Name
5-[(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
Canonical SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C(=C2)C)O)N)S(=O)(=O)O)C
InChI
InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)
InChIKey
UUECJWRVDTUDCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135566302
ChEBI ID
CHEBI:95084
TTD ID
D00DXI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CREB-binding protein (CREBBP) TTFRCTK CBP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A small molecule binding to the coactivator CREB-binding protein blocks apoptosis in cardiomyocytes. Chem Biol. 2011 Apr 22;18(4):531-41.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Targeting the p300/CBP Axis in Lethal Prostate Cancer. Cancer Discov. 2021 May;11(5):1118-1137.
4 Inhibition of Wnt/beta-catenin/CREB binding protein (CBP) signaling reverses pulmonary fibrosis. Proc Natl Acad Sci U S A. 2010 Aug 10;107(32):14309-14.
5 Clinical pipeline report, company report or official report of FORMA Therapeutics.
6 BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.
7 Bromodomains and their pharmacological inhibitors. ChemMedChem. 2014 Mar;9(3):438-64.
8 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. (Target id: 2734).