Synonyms:
Status: Approved (1961)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: N05AB07
UNII: 8620H6K4QH

Structure

InChI Key WNTYBHLDCKXEOT-UHFFFAOYSA-N
Smile CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChI
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29N3O2S
Molecular Weight 411.57
AlogP 3.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 47.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 2401
ChEMBL CHEMBL1085
DrugBank DB01063
DrugCentral 59
EPA CompTox DTXSID2022547
FDA SRS 8620H6K4QH
Human Metabolome Database HMDB0015196
PubChem 17676
SureChEMBL SCHEMBL94266
ZINC ZINC000022446634