sertraline   Click here for help

GtoPdb Ligand ID: 4798

Synonyms: CP-51974-1 | CP-519741 | Lustral® | Zoloft®
Approved drug PDB Ligand
sertraline is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Marketed formulations may contain sertraline hydrochloride (PubChem CID 63009).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 12.03
Molecular weight 305.07
XLogP 5.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CNC1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl
Isomeric SMILES CN[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
InChI Key VGKDLMBJGBXTGI-SJCJKPOMSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1991))
IUPAC Name Click here for help
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
International Nonproprietary Names Click here for help
INN number INN
5277 sertraline
Synonyms Click here for help
CP-51974-1 | CP-519741 | Lustral® | Zoloft®
Database Links Click here for help
CAS Registry No. 79617-96-2 (source: Scifinder)
ChEMBL Ligand CHEMBL809
DrugBank Ligand DB01104
DrugCentral Ligand 2436
GtoPdb PubChem SID 178101500
PubChem CID 68617
RCSB PDB Ligand SRE
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Wikipedia Sertraline