lergotrile   Click here for help

GtoPdb Ligand ID: 270

Synonyms: LY 79907
Compound class: Synthetic organic
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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 42.82
Molecular weight 299.12
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCC1CN(C)C2C(C1)c1cccc3c1c(C2)c([nH]3)Cl
Isomeric SMILES N#CC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c([nH]3)Cl
InChI InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1
InChI Key JKAHWGPTNVUTNB-IXPVHAAZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(6aR,9S,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]acetonitrile
International Nonproprietary Names Click here for help
INN number INN
3594 lergotrile
Synonyms Click here for help
LY 79907
Database Links Click here for help
BindingDB Ligand 50028672
CAS Registry No. 36945-03-6 (source: Scifinder)
ChEMBL Ligand CHEMBL80937
GtoPdb PubChem SID 135650513
PubChem CID 6918447
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UniChem Compound Search for chemical match using the InChIKey JKAHWGPTNVUTNB-IXPVHAAZSA-N
UniChem Connectivity Search for chemical match using the InChIKey JKAHWGPTNVUTNB-IXPVHAAZSA-N