Details of the Drug

General Information of Drug (ID: DMEUI8C)

Drug Name

N-mesityl-6-methyl-3-tosylpyridin-2-amine

Synonyms

CHEMBL204967; N-mesityl-6-methyl-3-tosylpyridin-2-amine; SCHEMBL5861890

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)

380.5

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H24N2O2S
IUPAC Name: 6-methyl-3-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)pyridin-2-amine
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(N=C(C=C2)C)NC3=C(C=C(C=C3C)C)C
InChI: InChI=1S/C22H24N2O2S/c1-14-6-9-19(10-7-14)27(25,26)20-11-8-18(5)23-22(20)24-21-16(3)12-15(2)13-17(21)4/h6-13H,1-5H3,(H,23,24)
InChIKey: VEYJKVDTZSJZQR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticotropin-releasing factor receptor 1 (CRHR1)	TT7EFHR	CRFR1_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
Corticotropin-releasing factor receptor 1 (CRHR1)	DTT	CRHR1	7.70E-01	-0.02	-0.1

Molecular Expression Atlas (MEA)

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References

1	Synthesis and evaluation of 2-anilino-3-phenylsulfonyl-6-methylpyridines as corticotropin-releasing factor1 receptor ligands. Bioorg Med Chem Lett. 2006 Feb 15;16(4):934-7.