Details of the Drug

General Information of Drug (ID: DMP75YK)

Drug Name

L-741742

Synonyms

L-741742; UNII-C5B89UM05U; CHEMBL444309; C5B89UM05U; L 741742; L-741,742; L741742; Cmpepi-3; Tocris-1004; Biomol-NT_000048; GTPL3302; SCHEMBL1388774; BPBio1_001096; DTXSID0043894; CHEBI:92229; ZINC602172; AC1L3203; BDBM50050476; NCGC00024933-02; NCGC00024933-01; L016523; L 741,742; BRD-K13211965-001-02-2; BRD-K13211965-003-01-0; BRD-K13211965-001-01-4; 5-(4-chlorophenyl)-4-methyl-3-(1-phenethylpiperidin-4-yl)-1,2-oxazole; 5-(4-Chlorophenyl)-4-methyl-3-(1-(2-phenylethyl)piperidin-4-yl)isoxazole

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): 1

Molecular Weight (mw)

380.9

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H25ClN2O
IUPAC Name: 5-(4-chlorophenyl)-4-methyl-3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-oxazole
Canonical SMILES: CC1=C(ON=C1C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 133008
ChEBI ID: CHEBI:92229
CAS Number: 156337-32-5
TTD ID: D0WU9R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[2]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Inhibitor	[2]
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Inhibitor	[3]
Voltage-gated sodium channel alpha Nav1.3 (SCN3A)	TTAXZ0K	SCN3A_HUMAN	Inhibitor	[3]

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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 D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

Molecular Expression Atlas (MEA)

MEA Detail

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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: 3302).
2	5-(4-Chlorophenyl)-4-methyl-3-(1-(2-phenylethyl)piperidin-4-yl)isoxazole: a potent, selective antagonist at human cloned dopamine D4 receptors. J Med Chem. 1996 May 10;39(10):1943-5.
3	1-(3-Cyanobenzylpiperidin-4-yl)-5-methyl-4-phenyl-1, 3-dihydroimidazol-2-one: a selective high-affinity antagonist for the human dopamine D(4) rece... J Med Chem. 1999 Jul 15;42(14):2706-15.