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]
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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

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.