Details of the Drug

General Information of Drug (ID: DM0HYDZ)

Drug Name

3-(4-Methyl-piperidin-1-ylmethyl)-1H-indole

Synonyms

21000-95-3; BRN 0191400; CHEMBL57478; 3-(4-Methyl-piperidin-1-ylmethyl)-1H-indole; INDOLE, 3-((4-METHYLPIPERIDINO)METHYL)-; 3-((4-Methylpiperidino)methyl)indole; 3-[(4-methylpiperidin-1-yl)methyl]-1H-indole; AC1L1JK7; AC1Q2R9P; Oprea1_731728; Oprea1_382776; AURORA 16336; SCHEMBL13504100; CTK8H5660; DTXSID30175210; MolPort-001-815-823; ZINC142608; BDBM50050469; STK617550; 3-[(4-methylpiperidyl)methyl]indole; AKOS002266584; MCULE-4620579742; ACM21000953; 3-(4-Methylpiperidinomethyl)-1H-indole; LS-83280; BAS 02946824; ST50190326

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)

228.33

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H20N2
IUPAC Name: 3-[(4-methylpiperidin-1-yl)methyl]-1H-indole
Canonical SMILES: CC1CCN(CC1)CC2=CNC3=CC=CC=C32
InChI: InChI=1S/C15H20N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-5,10,12,16H,6-9,11H2,1H3
InChIKey: DGCGMYNLCDVYMB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 30438
CAS Number: 21000-95-3
TTD ID: D06NTB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[1]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	3-((4-(4-Chlorophenyl)piperazin-1-yl)-methyl)-1H-pyrrolo-2,3-b-pyridine: an antagonist with high affinity and selectivity for the human dopamine D4... J Med Chem. 1996 May 10;39(10):1941-2.