(+)-butaclamol   Click here for help

GtoPdb Ligand ID: 62

Compound class: Synthetic organic
Comment: One of the two enantiomers found in the INN-assigned racemic compound butaclamol.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 23.47
Molecular weight 361.24
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1(CCN2C(C1)c1cccc3c1C(C2)c1ccccc1CC3)C(C)(C)C
Isomeric SMILES O[C@]1(CCN2[C@@H](C1)c1cccc3c1[C@@H](C2)c1ccccc1CC3)C(C)(C)C
InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
InChI Key ZZJYIKPMDIWRSN-HWBMXIPRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol
International Nonproprietary Names Click here for help
INN number INN
3478 butaclamol
Database Links Click here for help
BindingDB Ligand 50008735
CAS Registry No. 56245-67-1 (source: Scifinder)
ChEBI CHEBI:73298
ChEMBL Ligand CHEMBL8514
GtoPdb PubChem SID 135650036
PubChem CID 37459
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Wikipedia Butaclamol