SC-51322   Click here for help

GtoPdb Ligand ID: 1924

Synonyms: SC51322
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 109.11
Molecular weight 457.09
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCSCc1ccco1
Isomeric SMILES O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCSCc1ccco1
InChI InChI=1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
InChI Key CQBVTZDISUKDSX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,5]benzoxazepine-5-carbohydrazide
Synonyms Click here for help
SC51322
Database Links Click here for help
CAS Registry No. 146032-79-3
ChEMBL Ligand CHEMBL358653
GtoPdb PubChem SID 135651021
PubChem CID 9933831
Search Google for chemical match using the InChIKey CQBVTZDISUKDSX-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey CQBVTZDISUKDSX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CQBVTZDISUKDSX-UHFFFAOYSA-N

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Tocris
SC 51322 (links to external site)
Cat. No. 2791