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
UNII
CJJ71O9BE8
DrugBank ID
DB14071
VARIDT ID
DR01592
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.