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]
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
CHEMBL92229
CAS Number
156337-32-5
TTD ID
D0WU9R
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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]
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 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) 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: 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.