Details of the Drug

General Information of Drug (ID: DM46YHG)

Drug Name
R-102444
Synonyms Dopamine D2 antagonists, Sankyo; 5-HT2 antagonists, Sankyo
Indication
Disease Entry ICD 11 Status REF
Pancreatitis DC31-DC34 Terminated [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 537.8
Logarithm of the Partition Coefficient (xlogp) 9.8
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C34H51NO4
IUPAC Name
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
Canonical SMILES
CCCCCCCCCCCC(=O)O[C@@H]1C[C@H](N(C1)C)CCOC2=CC=CC=C2CCC3=CC(=CC=C3)OC
InChI
InChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3/t30-,32-/m1/s1
InChIKey
ZVCROHONSVCKKH-XLJNKUFUSA-N
Cross-matching ID
PubChem CID
10256696
TTD ID
D0EN4G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pancreatitis
ICD Disease Classification DC31-DC34
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800015510)
2 Effects of R-102444 and its active metabolite R-96544, selective 5-HT2A receptor antagonists, on experimental acute and chronic pancreatitis: Additional evidence for possible involvement of 5-HT2A receptors in the development of experimental pancreatitis.Eur J Pharmacol.2005 Oct 3;521(1-3):156-63.