Details of the Drug

General Information of Drug (ID: DMRV48P)

Drug Name

WIN-63759

Synonyms

WIN-63759; CHEMBL114992; SCHEMBL7305284; BDBM50036477; 2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic acid 4-isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester(WIN63759); 2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic acid 4-isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester

Indication

Disease Entry	ICD 11	Status	REF
Emphysema	CA21	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

587.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C25H28Cl2N2O8S
IUPAC Name: (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoate
Canonical SMILES: CC(C)C1=C2C(=CC(=C1)OC)S(=O)(=O)N(C2=O)COC(=O)C3=C(C=CC(=C3Cl)OCCN4CCOCC4)Cl
InChI: InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
InChIKey: AGROLWZEYXFDEB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9938355
TTD ID: D00AWA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pancreatic elastase 1 (CELA1)	TT3NKIB	CELA1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Emphysema

ICD Disease Classification

CA21

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Pancreatic elastase 1 (CELA1)	DTT	CELA1	8.56E-02	0.06	0.25
Pancreatic elastase 1 (CELA1)	DTT	CELA1	3.82E-02	0.19	0.7

Molecular Expression Atlas (MEA)

MEA Detail

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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 800007449)
2	Biological activity of WIN 63759, an orally bioavailable inhibitor of human neutrophil elastase. Drug Development Research Volume 34, Issue 3, pages 306-316, March 1995.