aminobenzovesamicol   Click here for help

GtoPdb Ligand ID: 4768

Synonyms: compound 11 [PMID: :7702637] [1] | M-iodobenzyltrozamicol
Compound class: Synthetic organic
Comment: Analogue of vesamicol.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 26.71
Molecular weight 476.13
XLogP 4.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Ic1cccc(c1)CN1CCC(C(C1)N1CCC(CC1)c1ccccc1)O
Isomeric SMILES Ic1cccc(c1)CN1CC[C@H]([C@@H](C1)N1CCC(CC1)c1ccccc1)O
InChI InChI=1S/C23H29IN2O/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1
InChI Key UBVKSFDICLMPLH-DHIUTWEWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
Synonyms Click here for help
compound 11 [PMID: :7702637] [1] | M-iodobenzyltrozamicol
Database Links Click here for help
ChEMBL Ligand CHEMBL50880
GtoPdb PubChem SID 178101477
PubChem CID 10390222
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