Details of the Drug

General Information of Drug (ID: DMS9EJ5)

Drug Name

SR-58878

Indication

Disease Entry	ICD 11	Status	REF
Irritable bowel syndrome	DD91.0	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

375.8

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H22ClNO4
IUPAC Name: 2-[[(7S)-7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
Canonical SMILES: C1CC2=C(C[C@H]1NCC(C3=CC(=CC=C3)Cl)O)C=C(C=C2)OCC(=O)O
InChI: InChI=1S/C20H22ClNO4/c21-16-3-1-2-14(8-16)19(23)11-22-17-6-4-13-5-7-18(10-15(13)9-17)26-12-20(24)25/h1-3,5,7-8,10,17,19,22-23H,4,6,9,11-12H2,(H,24,25)/t17-,19?/m0/s1
InChIKey: PLYWAKPAFSZPAL-KKFHFHRHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-3 (ADRB3)	TTMXGCW	ADRB3_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Irritable bowel syndrome

ICD Disease Classification

DD91.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor beta-3 (ADRB3)	DTT	ADRB3	7.81E-01	0.02	0.16

Molecular Expression Atlas (MEA)

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References

1	Clinical pipeline report, company report or official report of Sanofi-Synthelabo.
2	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. (Target id: 30).