Details of the Drug

General Information of Drug (ID: DMPBKUZ)

Drug Name

SCH-900978

Synonyms

Neurokinin 1 receptor antagonist (emesis), OPKO Health

Indication

Disease Entry	ICD 11	Status	REF
Cough	MD12	Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

539.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C25H23F6N5O2
IUPAC Name: (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile
Canonical SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@](CN2)(C#N)N3C=NNC3=O)C4=CC=CC=C4
InChI: InChI=1S/C25H23F6N5O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-14-23(18-5-3-2-4-6-18)8-7-22(12-32,13-33-23)36-15-34-35-21(36)37/h2-6,9-11,15-16,33H,7-8,13-14H2,1H3,(H,35,37)/t16-,22-,23-/m1/s1
InChIKey: ACZWFJDLNLZWDP-ZGNKEGEESA-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

Cough

ICD Disease Classification

MD12

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	Clinical pipeline report, company report or official report of OPKO Health Inc.
2	Clinical pipeline report, company report or official report of OPKO Health, Inc.