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]
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
PubChem CID
11155432
TTD ID
D07EPU

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Quinazoline and benzimidazole MCH-1R antagonists. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1403-7.