Details of the Drug

General Information of Drug (ID: DMQ8R4E)

• Drug Name: Naftopidil
• Synonyms: naftopidil; 57149-07-2; Flivas; KT-611; Naftopidil [INN]; Avishot; Naftopidilum [Latin]; Naftopidil (Flivas); BM-15275; Naftopidil (unspecified); BRN 0629965; CHEMBL142635; C24H28N2O3; 1-(4-(2-methoxyphenyl)piperazin-1-yl)-3-(naphthalen-1-yloxy)propan-2-ol; NCGC00015718-06; (+-)-1-(4-(2-Methoxyphenyl)piperazinyl)-3-(1-naphthyloxy)propan-2-ol; 4-(2-Methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-1-pioerazineethanol; (RS)-1-(4-(2-methoxyphenyl)-1-piperazinyl)-3-(1-naphthyloxy)-2-propanol; DSSTox_RID_80725; DSSTox_CID_25176

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 392.5
  Topological Polar Surface Area (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• ADMET Property:
  Clearance: The drug present in the plasma can be removed from the body at the rate of 11 mL/min/kg [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 3.3 hours [2]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.008% [2]
• Chemical Identifiers:
  Formula: C24H28N2O3
  IUPAC Name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
  Canonical SMILES: COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O
  InChI: InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
  InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4418
  ChEBI ID: CHEBI:31891
  CAS Number: 57149-07-2
  DrugBank ID: DB12092
  TTD ID: D04DKH
  INTEDE ID: DR1124

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[3]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2C9 (CYP2C9)	DE5IED8	CP2C9_HUMAN	Substrate	[4]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Hypertension
• ICD Disease Classification: BA00-BA04

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25
Mephenytoin 4-hydroxylase (CYP2C19)	DME	CYP2C19	7.66E-01	9.19E-03	4.88E-02
Cytochrome P450 2C9 (CYP2C9)	DME	CYP2C9	7.83E-01	2.32E-03	1.53E-02

References

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