domitroban   Click here for help

GtoPdb Ligand ID: 1979

Synonyms: (+)-S-145 | S-145
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 91.85
Molecular weight 377.17
XLogP 3.92
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)CCCC=CCC1C2CCC(C1NS(=O)(=O)c1ccccc1)C2
Isomeric SMILES OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1NS(=O)(=O)c1ccccc1)C2
InChI InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1R,4S,5S,6S)-5-(phenylsulfonylamino)-6-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
International Nonproprietary Names Click here for help
INN number INN
7348 domitroban
Synonyms Click here for help
(+)-S-145 | S-145
Database Links Click here for help
Specialist databases
GPCRdb Ligand domitroban
Other databases
CAS Registry No. 112966-96-8 (source: Scifinder)
ChEMBL Ligand CHEMBL3301671
DrugCentral Ligand 3165
GtoPdb PubChem SID 135650957
PubChem CID 5312138
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UniChem Compound Search for chemical match using the InChIKey PWTCIBWRMQFJBC-ZEMKZVSASA-N
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