Details of the Drug

General Information of Drug (ID: DM2I76R)

Drug Name
Desmethylsertraline
Synonyms
Desmethylsertraline; Norsertraline; (1s,4s)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine; UNII-CJJ71O9BE8; CJJ71O9BE8; CHEMBL40733; (1S,4S)-4-(3,4-Dichloro-phenyl)-1,2,3,4-tetrahydronaphthalen-1-amine; CHEMBL1743864; N-Demethylsertraline; N-Desmethylsertraline; Demethylsertraline; CP 62508; CP-53261; AC1L3FVW; AC1Q3O5M; SCHEMBL145234; NAP005; CTK8E0157; DTXSID60236666; SRPXSILJHWNFMK-ZBEGNZNMSA-N; ZINC6117444; PDSP2_001789; BDBM50367182; MFCD00871799; BDBM50028066; AKOS027382323
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 292.2
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 1
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 1
Chemical Identifiers
Formula
C16H15Cl2N
IUPAC Name
(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
Canonical SMILES
C1CC(C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl)N
InChI
InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1
InChIKey
SRPXSILJHWNFMK-ZBEGNZNMSA-N
Cross-matching ID
PubChem CID
114743
CAS Number
87857-41-8
DrugBank ID
DB14071
VARIDT ID
DR01592

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Sertraline and its metabolite desmethylsertraline, but not bupropion or its three major metabolites, have high affinity for P-glycoprotein. Biol Pharm Bull. 2008 Feb;31(2):231-4.