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

Structure

3D MOL is unavailable

2D MOL

#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

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.