Details of the Drug

General Information of Drug (ID: DM07P5E)

Drug Name

5-(2-phenethylpiperazin-1-yl)-1H-indazole

Synonyms

CHEMBL1170373; 5-(2-phenethylpiperazin-1-yl)-1H-indazole; SCHEMBL2944873

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

306.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H22N4
IUPAC Name: 5-[2-(2-phenylethyl)piperazin-1-yl]-1H-indazole
Canonical SMILES: C1CN(C(CN1)CCC2=CC=CC=C2)C3=CC4=C(C=C3)NN=C4
InChI: InChI=1S/C19H22N4/c1-2-4-15(5-3-1)6-7-18-14-20-10-11-23(18)17-8-9-19-16(12-17)13-21-22-19/h1-5,8-9,12-13,18,20H,6-7,10-11,14H2,(H,21,22)
InChIKey: OOXRIQOVBUMMQG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

Molecular Expression Atlas (MEA)

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References

1	2-Substituted N-aryl piperazines as novel triple reuptake inhibitors for the treatment of depression, Bioorg. Med. Chem. Lett. 20(13):3941-3945 (2010).