Details of the Drug

General Information of Drug (ID: DMM678B)

Drug Name

N,N-bis(tosylmethyl)hexan-1-amine

Synonyms

CHEMBL252145; N,N-bis(tosylmethyl)hexan-1-amine; AC1MWCYZ; N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine; N,N-Bis(tosylmethyl)hexane-1-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): 2

Molecular Weight (mw)

437.6

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H31NO4S2
IUPAC Name: N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine
Canonical SMILES: CCCCCCN(CS(=O)(=O)C1=CC=C(C=C1)C)CS(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C22H31NO4S2/c1-4-5-6-7-16-23(17-28(24,25)21-12-8-19(2)9-13-21)18-29(26,27)22-14-10-20(3)11-15-22/h8-15H,4-7,16-18H2,1-3H3
InChIKey: JNUXLFWPSMEIDT-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.