CG-400549

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4X6T64D64X

Structure
InChI Key YCLREGRRHGLOAK-UHFFFAOYSA-N
Smile Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
InChI
InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O2S
Molecular Weight 340.45
AlogP 3.47
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 57.25
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Enoyl-[acyl-carrier-protein] reductase (FabI) inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - 1.3-99.4 -
Enzyme Transferase
- - - - 30.41
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -7.53-11.8

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Eczema 2 D004485 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL488937
DrugBank DB12347
EPA CompTox DTXSID00239434
FDA SRS 4X6T64D64X
Guide to Pharmacology 10984
PDB PT6
PubChem 11844916
SureChEMBL SCHEMBL2177308
ZINC ZINC000016696900
CONTENTS