sergolexole   Click here for help

GtoPdb Ligand ID: 211

Compound class: Synthetic organic
Comment: Please note there is some ambiguity in the literature and on other resources as to the exact stereochemistry of sergolexole. The structure shown here is drawn from the INN document. Sergolexole is represented on PubChem by CID 60262, which has specification of stereochemistry for fewer chiral centres that the INN document and our structure. The ChEMBL entry CHEMBL2110594 represents the same structure as PubChem.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 43.7
Molecular weight 424.27
XLogP 4.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1CCC(CC1)OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C(C)C
Isomeric SMILES CO[C@@H]1CC[C@H](CC1)OC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(C)C
InChI InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3/t18-,19-,20-,22-,24-/m1/s1
InChI Key RJBJIKXTJIZONR-HSWWXKJFSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
6330 sergolexole
Database Links Click here for help
CAS Registry No. 108674-86-8 (source: Scifinder)
GtoPdb PubChem SID 135651036
PubChem CID 60262
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