Details of the Drug

General Information of Drug (ID: DMBN6IE)

Drug Name

ADS-103274

Synonyms

ADS-103274; CHEMBL276393; BDBM50241099

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)

449.5

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C22H26F3N5O2
IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzimidazol-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=C1N(C)CCN(C)C
InChI: InChI=1S/C22H26F3N5O2/c1-28(2)11-12-29(3)21-27-18-10-7-16(13-19(18)30(21)4)26-20(31)14-32-17-8-5-15(6-9-17)22(23,24)25/h5-10,13H,11-12,14H2,1-4H3,(H,26,31)
InChIKey: KMPCTCXLXOJTGD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Inhibitor	[1]
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
5-HT 2B receptor (HTR2B)	DTT	HTR2B	2.08E-01	-0.05	-0.23

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.