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

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)

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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.