Details of the Drug

General Information of Drug (ID: DMJMTNL)

Drug Name

PMID30124346-Compound-LDT66

Indication

Disease Entry	ICD 11	Status	REF
Benign prostatic hyperplasia	GA90	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

276.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H28N2O
IUPAC Name: 1-hexyl-4-(2-methoxyphenyl)piperazine
Canonical SMILES: CCCCCCN1CCN(CC1)C2=CC=CC=C2OC
InChI: InChI=1S/C17H28N2O/c1-3-4-5-8-11-18-12-14-19(15-13-18)16-9-6-7-10-17(16)20-2/h6-7,9-10H,3-5,8,11-15H2,1-2H3
InChIKey: QLLNEODTUOCQKR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Not Available	[1]
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Not Available	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Not Available	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Benign prostatic hyperplasia

ICD Disease Classification

GA90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

Molecular Expression Atlas (MEA)

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References

1	5-HT1A receptor ligands and their therapeutic applications: review of new patents.Expert Opin Ther Pat. 2018 Sep;28(9):679-689.