Details of the Drug

General Information of Drug (ID: DMRQZWN)

Drug Name
RWJ-25730
Synonyms
RWJ-25730; CHEMBL428175; SCHEMBL9751073; BLFPEKXTSDYQOQ-UHFFFAOYSA-N; BDBM50001869; 1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-piperidin-2-one; 1-[[5-[[4-[2-Isopropyloxyphenyl]-1-piperazinyl]methyl]-1-methyl-1H-pyrrol-2-yl]methyl]piperidin-2-one; 1-[[1-methyl-5-[[4-[2-(1-methylethoxy)phenyl]-1 -piperazinyl]methyl]-lH-pyrrol-2-yl]methyl]-2- piperidinone
Indication
Disease Entry ICD 11 Status REF
Psychotic disorder 6A20-6A25 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 424.6
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H36N4O2
IUPAC Name
1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
Canonical SMILES
CC(C)OC1=CC=CC=C1N2CCN(CC2)CC3=CC=C(N3C)CN4CCCCC4=O
InChI
InChI=1S/C25H36N4O2/c1-20(2)31-24-9-5-4-8-23(24)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3
InChIKey
BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9910257
TTD ID
D0R9PL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Modulator [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Modulator [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Psychotic disorder
ICD Disease Classification 6A20-6A25
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 1.49E-05 -0.22 -0.58
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001430)
2 Piperazinylalkyl heterocycles as potential antipsychotic agents. J Med Chem. 1995 Oct 13;38(21):4198-210.