Details of the Drug

General Information of Drug (ID: DMXD0C3)

Drug Name

ADS-102891

Synonyms

ADS-102891; CHEMBL424728; SCHEMBL6508765; BDBM50200792

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)

430.4

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C22H21F3N4O2
IUPAC Name: N-(4-methyl-2-pyrrolidin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
Canonical SMILES: CC1=C2C=C(C=CC2=NC(=N1)N3CCCC3)NC(=O)COC4=CC=C(C=C4)C(F)(F)F
InChI: InChI=1S/C22H21F3N4O2/c1-14-18-12-16(6-9-19(18)28-21(26-14)29-10-2-3-11-29)27-20(30)13-31-17-7-4-15(5-8-17)22(23,24)25/h4-9,12H,2-3,10-11,13H2,1H3,(H,27,30)
InChIKey: UPUPELYLRJEQHO-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.