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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 365.5
  Logarithm of the Partition Coefficient (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 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

References

• [1] The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.