Details of the Drug

General Information of Drug (ID: DMLIOV2)

Drug Name

ADS-103254

Synonyms

ADS-103254; CHEMBL217712; SCHEMBL6509918; BDBM50200785

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)

461.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C23H26F3N5O2
IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methylquinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
Canonical SMILES: CC1=C2C=C(C=CC2=NC(=N1)N(C)CCN(C)C)NC(=O)COC3=CC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C23H26F3N5O2/c1-15-19-13-17(7-10-20(19)29-22(27-15)31(4)12-11-30(2)3)28-21(32)14-33-18-8-5-16(6-9-18)23(24,25)26/h5-10,13H,11-12,14H2,1-4H3,(H,28,32)
InChIKey: ZALRLWFCZSVMRA-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.