anatibant   Click here for help

GtoPdb Ligand ID: 679

Synonyms: LF 16-0687 | LF160687
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 175.95
Molecular weight 710.18
XLogP 5.8
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCCC1C(=O)NCCCNC(=O)c1ccc(cc1)C(=N)N
Isomeric SMILES Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(cc1)C(=N)N
InChI InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
InChI Key XUHBBTKJWIBQMY-MHZLTWQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
8321 anatibant
Synonyms Click here for help
LF 16-0687 | LF160687
Database Links Click here for help
CAS Registry No. 209733-45-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2107725
GtoPdb PubChem SID 135649943
PubChem CID 9831652
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