Details of the Drug

General Information of Drug (ID: DMGX5Q0)

• Drug Name: Gepirone
• Synonyms: 83928-76-1; 4,4-Dimethyl-1-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)piperidine-2,6-dione; Gepironum [Latin]; Gepirone [INN]; Gepirona [Spanish]; UNII-JW5Y7B8Z18; BMY-13805; JW5Y7B8Z18; CHEMBL284092; Gepironum; AK115965; Gepirona; Travivo; 2,6-Piperidinedione, 4,4-dimethyl-1-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-; BMY 13805; gepiron ER; MJ 13805-1; ORG-13011(Gepirone); AC1L1IK6; AC1Q6F8Q; 4,4-dimethyl-1-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-2,6-piperidinedione; 3,3-dimethyl-1-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]glutarimide; 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione

Indication

Disease Entry	ICD 11	Status	REF
Depression	6A70-6A7Z	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 359.5
  Topological Polar Surface Area (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C19H29N5O2
  IUPAC Name: 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
  Canonical SMILES: CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C
  InChI: InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
  InChIKey: QOIGKGMMAGJZNZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 55191
  ChEBI ID: CHEBI:135990
  CAS Number: 83928-76-1
  DrugBank ID: DB12184
  TTD ID: D0R5GS
  INTEDE ID: DR0769

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	Agonist	[1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[2]
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Depression
• ICD Disease Classification: 6A70-6A7Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	3.40E-01	1.04E-01	7.11E-01
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	7.43E-01	2.19E-03	1.72E-02
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	3.18E-03	2.30E-01	2.71E+00
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	8.32E-01	4.74E-02	1.73E-01

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