Details of the Drug

General Information of Drug (ID: DMQM8O5)

Drug Name

(4-Phenylethynyl-cyclohex-3-enyl)-dipropyl-amine

Synonyms

CHEMBL166325; (4-Phenylethynyl-cyclohex-3-enyl)-dipropyl-amine

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): 1

Molecular Weight (mw)

281.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C20H27N
IUPAC Name: 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine
Canonical SMILES: CCCN(CCC)C1CCC(=CC1)C#CC2=CC=CC=C2
InChI: InChI=1S/C20H27N/c1-3-16-21(17-4-2)20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12,20H,3-4,13-17H2,1-2H3
InChIKey: QQFDMLZEFWKHHH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
Dopamine D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

Molecular Expression Atlas (MEA)

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References

1	Conjugated enynes as nonaromatic catechol bioisosteres: synthesis, binding experiments, and computational studies of novel dopamine receptor agonis... J Med Chem. 2000 Feb 24;43(4):756-62.