[3H]ancriviroc   

GtoPdb Ligand ID: 802

Synonyms: [3H]SCH 351125 | [3H]Sch-351125
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 72.08
Molecular weight 556.2
XLogP 6.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCON=C(c1ccc(cc1)Br)C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+](c1C)[O-]
Isomeric SMILES CCO/N=C(\c1ccc(cc1)Br)/C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+](c1C)[O-]
InChI InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+
InChI Key ZGDKVKUWTCGYOA-URGPHPNLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(4-{4-[(1Z)-(4-bromophenyl)(ethoxyimino)methyl]piperidin-1-yl}-4-methylpiperidin-1-yl)carbonyl]-2,4-dimethylpyridin-1-ium-1-olate
Synonyms
[3H]SCH 351125 | [3H]Sch-351125
Database Links
ChEMBL Ligand CHEMBL78535
GtoPdb PubChem SID 135651135
PubChem CID 9574343
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