Details of the Drug

General Information of Drug (ID: DMW15DS)

Drug Name

(1H-indol-2-yl)(piperazin-1-yl)methanone

Synonyms

2-(piperazin-1-ylcarbonyl)-1H-indole; 136818-95-6; CHEMBL129660; 1H-indol-2-yl-1-piperazinyl-Methanone; 1H-indol-2-yl(piperazin-1-yl)methanone; 2-(piperazine-1-carbonyl)-1H-indole; (1H-Indol-2-yl)-piperazin-1-yl-methanone; piperazoylindole; AC1LJDZ7; (1H-indol-2-yl)(piperazin-1-yl)methanone; Oprea1_711133; SCHEMBL2679610; DTXSID30358889; MolPort-002-566-226; FIVCRRVYLAXYFC-UHFFFAOYSA-N; ZINC509902; ALBB-016237; STL484224; BDBM50133002; 4012AD; AKOS000210389; MCULE-2536499366; NS-02944; Piperazine, 1-(1H-indol-2-ylcarbonyl)-

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)

229.28

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H15N3O
IUPAC Name: 1H-indol-2-yl(piperazin-1-yl)methanone
Canonical SMILES: C1CN(CCN1)C(=O)C2=CC3=CC=CC=C3N2
InChI: InChI=1S/C13H15N3O/c17-13(16-7-5-14-6-8-16)12-9-10-3-1-2-4-11(10)15-12/h1-4,9,14-15H,5-8H2
InChIKey: FIVCRRVYLAXYFC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 921599
CAS Number: 136818-95-6
TTD ID: D0H2KD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Inhibitor	[1]
Histamine H4 receptor (H4R)	TTXJ178	HRH4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Preparation and biological evaluation of indole, benzimidazole, and thienopyrrole piperazine carboxamides: potent human histamine h(4) antagonists. J Med Chem. 2005 Dec 29;48(26):8289-98.