US8987314, B220

ID: ALA3677550

Chembl Id: CHEMBL3677550

PubChem CID: 89967490

Max Phase: Preclinical

Molecular Formula: C21H26N4O7S3

Molecular Weight: 542.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)n1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1

Standard InChI:  InChI=1S/C21H26N4O7S3/c1-21(2,3)32-20(27)25-9-7-14(12-25)13-5-6-15-16(11-13)33-19(24-15)17(34(4,28)29)18(26)23-8-10-35(22,30)31/h5-7,9,11-12,17H,8,10H2,1-4H3,(H,23,26)(H2,22,30,31)

Standard InChI Key:  ZKPNHKHZTFEJHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3677550

   Tert-butyl 3-[2-[1-methylsulfonyl-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]pyrrole-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 542.66

Molecular Weight (Monoisotopic): 542.0964

AlogP: 2.04

#Rotatable Bonds: 7

Polar Surface Area: 167.52

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.48

CX Basic pKa: ┄

CX LogP: 0.67

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.30

References

1.  (2015)  Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, 

Source

Source(1):

• BindingDB Database