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]

• #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:
  PubChem CID: 11671080
  CAS Number: 873947-10-5
  TTD ID: D0P3JF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Antagonist	[2]

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

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.