Details of the Drug

General Information of Drug (ID: DMCT1IX)

• Drug Name: ZD-7944
• Synonyms: CHEMBL339767; ZD-7944; ZD7944; SCHEMBL7501969; BDBM50409575; (R)-3-((S)-1-(3,4-dichlorophenyl)-3-(4-(2-((S)-methylsulfinyl)phenyl)piperidin-1-yl)propyl)-2-ethylisoindolin-1-one

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 569.6
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C31H34Cl2N2O2S
  IUPAC Name: (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]propyl]-2-ethyl-3H-isoindol-1-one
  Canonical SMILES: CCN1[C@@H](C2=CC=CC=C2C1=O)[C@@H](CCN3CCC(CC3)C4=CC=CC=C4[S@@](=O)C)C5=CC(=C(C=C5)Cl)Cl
  InChI: InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3/t24-,30+,38-/m0/s1
  InChIKey: JYCLPXSCZKCIMO-YEFUCVGBSA-N
• Cross-matching ID:
  PubChem CID: 44351946
  TTD ID: D0J3QU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-K receptor (TACR2)	TTYO0A3	NK2R_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Asthma
• ICD Disease Classification: CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-K receptor (TACR2)	DTT	TACR2	6.83E-01	-2.22E-03	-0.01

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 800007349)
• [2] Discovery of novel, orally active dual NK1/NK2 antagonists. Bioorg Med Chem Lett. 2001 Oct 22;11(20):2769-73.