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]
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
PubChem CID
11281523
TTD ID
D03FNQ

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.