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]
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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: CHEBI:92090
CAS Number: 81226-60-0
TTD ID: D0M3PV

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.