Details of the Drug

General Information of Drug (ID: DM367MF)

Drug Name
AC-7954
Synonyms AC7954; AC 7954
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 329.8
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H20ClNO2
IUPAC Name
3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-4H-isochromen-1-one
Canonical SMILES
CN(C)CCC1(CC2=CC=CC=C2C(=O)O1)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H20ClNO2/c1-21(2)12-11-19(15-7-9-16(20)10-8-15)13-14-5-3-4-6-17(14)18(22)23-19/h3-10H,11-13H2,1-2H3
InChIKey
HIVBATDUVFEJFZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9797568
ChEBI ID
CHEBI:103978
TTD ID
D0R8GW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Urotensin II receptor (UTS2R) TTW5UDX UR2R_HUMAN Agonist [2]
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
Urotensin II receptor (UTS2R) DTT UTS2R 2.85E-02 -0.25 -0.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2151).
2 Isochromanone-based urotensin-II receptor agonists. Bioorg Med Chem. 2005 Apr 15;13(8):3057-68.