Details of the Drug

General Information of Drug (ID: DMUMF0B)

Drug Name

ADS-103214

Synonyms

ADS-103214; CHEMBL216430; SCHEMBL3831809; BDBM50200793

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)

418.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H21F3N4O2
IUPAC Name: N-(3-methyl-2-pyrrolidin-1-ylbenzimidazol-5-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
Canonical SMILES: CN1C2=C(C=CC(=C2)NC(=O)COC3=CC=C(C=C3)C(F)(F)F)N=C1N4CCCC4
InChI: InChI=1S/C21H21F3N4O2/c1-27-18-12-15(6-9-17(18)26-20(27)28-10-2-3-11-28)25-19(29)13-30-16-7-4-14(5-8-16)21(22,23)24/h4-9,12H,2-3,10-11,13H2,1H3,(H,25,29)
InChIKey: BHTNQFXUFJJYNG-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.