Structure

InChI Key SUBDBMMJDZJVOS-DEOSSOPVSA-N
Smile COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
InChI
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N3O3S
Molecular Weight 345.42
AlogP 2.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 77.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Reader Bromodomain
- 1800 - - -
Epigenetic regulator Reader Plant homeodomain
- 1800 - - -
Epigenetic regulator Writer Protein methyltransferase
- 1800 - - -
Other nuclear protein
- 1800 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Peptic Ulcer 4 D010437 ClinicalTrials
Peptic Ulcer 4 D010437 ClinicalTrials
Esophagitis, Peptic 3 D004942 ClinicalTrials
Osteoarthritis 3 D010003 ClinicalTrials
Gastrointestinal Hemorrhage 3 D006471 ClinicalTrials
Ulcer 3 D014456 ClinicalTrials
Hemorrhage 3 D006470 ClinicalTrials
Nausea 3 D009325 ClinicalTrials
Gastritis 3 D005756 ClinicalTrials
Pre-Eclampsia 3 D011225 ClinicalTrials
Helicobacter Infections 3 D016481 ClinicalTrials
Gastritis 3 D005756 ClinicalTrials
Stomach Ulcer 3 D013276 ClinicalTrials
Digestive System Diseases 3 D004066 ClinicalTrials
Esophageal Neoplasms 3 D004938 ClinicalTrials
Neuralgia 2 D009437 ClinicalTrials
Eosinophilic Esophagitis 2 D057765 ClinicalTrials
Autistic Disorder 2 D001321 ClinicalTrials
Dyspepsia 2 D004415 ClinicalTrials
Asthma 2 D001249 ClinicalTrials
Cystic Fibrosis 2 D003550 ClinicalTrials
Arthritis, Juvenile 1 D001171 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials
Hepatitis B, Chronic 1 D019694 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Child Development Disorders, Pervasive 1 D002659 ClinicalTrials
Hypertension, Pulmonary 1 D006976 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt
Salt
Salt

Cross References

Resources Reference
CAS NUMBER 119141-88-7
ChEBI 50275
ChEMBL CHEMBL1201320
DrugBank DB00736
DrugCentral 1055
EPA CompTox DTXSID4044292
FDA SRS N3PA6559FT
Human Metabolome Database HMDB0014874
Guide to Pharmacology 5488
PubChem 9568614
SureChEMBL SCHEMBL19535
ZINC ZINC000004693574