Details of the Drug

General Information of Drug (ID: DMMYUB9)

Drug Name

ADS-103168

Synonyms

ADS-103168; CHEMBL424739; SCHEMBL6532244; BDBM50200783

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): 0

Molecular Weight (mw)

404.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H19F3N4O2
IUPAC Name: N-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
Canonical SMILES: C1CCN(C1)C2=NC3=C(N2)C=C(C=C3)NC(=O)COC4=CC=C(C=C4)C(F)(F)F
InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)13-3-6-15(7-4-13)29-12-18(28)24-14-5-8-16-17(11-14)26-19(25-16)27-9-1-2-10-27/h3-8,11H,1-2,9-10,12H2,(H,24,28)(H,25,26)
InChIKey: UWZAIHJEZDRIJB-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	Quinazoline and benzimidazole MCH-1R antagonists. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1403-7.