Details of the Drug

General Information of Drug (ID: DM682UV)

Drug Name
PD-158771
Synonyms PD 158771; N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl]pyrimidin-2-amine; Trans-N-(4-(2-(4-Phenyl-1-piperazinyl)ethyl)cyclohexyl)-2-pyrimidinamine
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 365.5
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H31N5
IUPAC Name
N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl]pyrimidin-2-amine
Canonical SMILES
C1CC(CCC1CCN2CCN(CC2)C3=CC=CC=C3)NC4=NC=CC=N4
InChI
InChI=1S/C22H31N5/c1-2-5-21(6-3-1)27-17-15-26(16-18-27)14-11-19-7-9-20(10-8-19)25-22-23-12-4-13-24-22/h1-6,12-13,19-20H,7-11,14-18H2,(H,23,24,25)
InChIKey
OUUMPVSFLSOGJZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3075615
CAS Number
189152-50-9
TTD ID
D04UXX

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 Antagonist [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Antagonist [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Schizophrenia
ICD Disease Classification 6A20
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

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