Details of the Drug

General Information of Drug (ID: DM746L8)

• Drug Name: CE-1037
• Synonyms: SPWHS19WTL; UNII-SPWHS19WTL; CHEMBL56605; Mdl 201404YA; Mdl 201,404YA; CE 1037; 150493-09-7; ce1037; SCHEMBL8974527; BDBM50058491; Bis(4-(2'-(carboxy-2'-methylpropylsulfonyl)phenyl)2,2'-(1,4-phenylene))diisobutyrate; 3-{4-[2-(4-{1-[4-(2-Carboxy-2-methyl-propane-1-sulfonyl)-phenoxycarbonyl]-1-methyl-ethyl}-phenyl)-2-methyl-propionyloxy]-benzenesulfonyl}-2,2-dimethyl-propionic acid(CE-1037)

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 774.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 14
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 12
• Chemical Identifiers:
  Formula: C36H40Na2O12S2
  IUPAC Name: disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate
  Canonical SMILES: CC(C)(CS(=O)(=O)C1=CC=C(C=C1)OC(=O)C(C)(C)C2=CC=C(C=C2)C(C)(C)C(=O)OC3=CC=C(C=C3)S(=O)(=O)CC(C)(C)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
  InChI: InChI=1S/C36H42O12S2.2Na/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40;;/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40);;/q;2*+1/p-2
  InChIKey: HTARXGMNANKUGQ-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 131801066
  CAS Number: 155947-72-1
  TTD ID: D0T5GT
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Chronic obstructive pulmonary disease
• ICD Disease Classification: CA22

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

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 800003784)
• [2] Neutrophil elastase inhibitors as treatment for COPD. Expert Opin Investig Drugs. 2002 Jul;11(7):965-80.