Details of the Drug

General Information of Drug (ID: DMVZ01T)

Drug Name

SSR240600

Synonyms

Burapitant; SSR-240600; SCHEMBL1281822; CHEMBL3544947; BDBM86055; SSR-240600C; AN-27922; L001672

Indication

Disease Entry	ICD 11	Status	REF
Urinary incontinence	MF50.2	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

682.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C31H35Cl2F6N3O3
IUPAC Name: 2-[1-[2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
Canonical SMILES: CC(C)(C1CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=C(C=C4)Cl)Cl)C(=O)N
InChI: InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
InChIKey: ZLNYUCXXSDDIFU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Urinary incontinence

ICD Disease Classification

MF50.2

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT00174798) MILADY: A Randomized, Placebo-controlled Safety and Efficacy Trial of SSR240600C in Treatment of Overactive Bladder or Urge Urinary Incontinence.. U.S. National Institutes of Health.
2	SSR240600 [(R)-2-(1-[2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]- 4-piperidinyl)-2-methylpropanamide], a centrally active nonpeptide antagonist of the tachykinin neurokinin-1 receptor: I. biochemical and pharmacological characterization. J Pharmacol Exp Ther. 2002 Dec;303(3):1171-9.