DOMATINOSTAT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 264ARM7UXX

Structure
InChI Key PRXXYMVLYKJITB-IZZDOVSWSA-N
Smile Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1
InChI
InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21N5O3S
Molecular Weight 447.52
AlogP 3.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 112.01
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 1200-1200 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 9700 - - -
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 600 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 2 D009369 ClinicalTrials
Carcinoma, Merkel Cell 2 D015266 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Urinary Bladder Neoplasms 1 D001749 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 910462-43-0
ChEMBL CHEMBL4283683
DrugBank DB13101
FDA SRS 264ARM7UXX
PubChem 15985904
SureChEMBL SCHEMBL1613939
ZINC ZINC000034851244
CONTENTS