Details of the Drug

General Information of Drug (ID: DM68QY0)

Drug Name
AR244555
Synonyms AR 244555; AR-244555
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): 1 Molecular Weight (mw) 416.9
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H23ClF2N2O
IUPAC Name
(1'-but-3-enyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone
Canonical SMILES
C=CCCN1CCC2(CC1)CN(C3=C2C=C(C=C3)Cl)C(=O)C4=C(C=CC=C4F)F
InChI
InChI=1S/C23H23ClF2N2O/c1-2-3-11-27-12-9-23(10-13-27)15-28(20-8-7-16(24)14-17(20)23)22(29)21-18(25)5-4-6-19(21)26/h2,4-8,14H,1,3,9-13,15H2
InChIKey
QKPSTNGNDWHYCH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59004159
TTD ID
D0Z2FF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene Mas (MAS) TTOISYB MAS_HUMAN Antagonist [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
Proto-oncogene Mas (MAS) DTT MAS1 2.91E-75 -0.43 -1.38
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: 7042).
2 Inhibition of Mas G-protein signaling improves coronary blood flow, reduces myocardial infarct size, and provides long-term cardioprotection. Am J Physiol Heart Circ Physiol. 2012 Jan 1;302(1):H299-311.