Details of the Drug

General Information of Drug (ID: DMMJENF)

Drug Name

2-phenyl-N,N-bis(o-tolylthiomethyl)ethanamine

Synonyms

CHEMBL398687; AC1MRYJJ; 2-phenyl-N,N-bis(o-tolylthiomethyl)ethanamine; BDBM50232470

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)

393.6

Logarithm of the Partition Coefficient (xlogp)

7.6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H27NS2
IUPAC Name: N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine
Canonical SMILES: CC1=CC=CC=C1SCN(CCC2=CC=CC=C2)CSC3=CC=CC=C3C
InChI: InChI=1S/C24H27NS2/c1-20-10-6-8-14-23(20)26-18-25(17-16-22-12-4-3-5-13-22)19-27-24-15-9-7-11-21(24)2/h3-15H,16-19H2,1-2H3
InChIKey: XPJBCYSDRUCTBK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_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
Melanin-concentrating hormone receptor 1 (MCHR1)	DTT	MCHR1	6.98E-01	-0.01	-0.04

Molecular Expression Atlas (MEA)

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References

1	Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening. J Med Chem. 2008 Feb 14;51(3):581-8.