Details of the Drug

General Information of Drug (ID: DMCYQJF)

Drug Name
L-741626
Synonyms
L-741,626; 81226-60-0; L-741626; 3-(4-(4-Chlorophenyl-4-hydroxypiperidino)methyl)indole; L 741626; L 741,626; CHEMBL445102; 4-(4-Chlorophenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol; 4-(4-chlorophenyl)-1-(1h-indol-3-ylmethyl)piperidin-4-ol; C20H21ClN2O; 4-Piperidinol, 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)-; SR-01000075973; Tocris-1003; NCGC00015591-01; Lopac-L-135; Biomol-NT_000036; AC1Q3NO6; Lopac0_000742; GTPL177; MLS000860079; ZINC6788; BPBio1_001094; AC1L335F; SCHEMBL11253588; CHEBI:92090; CTK3I9542; DTXSID30230974
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.8
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H21ClN2O
IUPAC Name
4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)piperidin-4-ol
Canonical SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
InChIKey
LLBLNMUONVVVPG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
133633
ChEBI ID
CHEMBL92090
CAS Number
81226-60-0
TTD ID
D0M3PV
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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 Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [2]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [2]
Dopamine D4 receptor (D4R) TTE0A2F DRD4_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 177).
2 Synthesis and characterization of selective dopamine D2 receptor antagonists. 2. Azaindole, benzofuran, and benzothiophene analogs of L-741,626. Bioorg Med Chem. 2010 Jul 15;18(14):5291-300.