daltroban   Click here for help

GtoPdb Ligand ID: 1986

Synonyms: BM-13505 | daltrobanum | SK&F 96148 | SKF 96148
PDB Ligand
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 7
Topological polar surface area 91.85
Molecular weight 353.05
XLogP 2.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)Cc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)Cl
Isomeric SMILES OC(=O)Cc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)Cl
InChI InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChI Key IULOBWFWYDMECP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
6061 daltroban
Synonyms Click here for help
BM-13505 | daltrobanum | SK&F 96148 | SKF 96148
Database Links Click here for help
BindingDB Ligand 50002805
CAS Registry No. 79094-20-5 (source: Scifinder)
ChEMBL Ligand CHEMBL71685
GtoPdb PubChem SID 135650157
PubChem CID 54343
RCSB PDB Ligand A90
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UniChem Compound Search for chemical match using the InChIKey IULOBWFWYDMECP-UHFFFAOYSA-N
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