US8987314, B309

ID: ALA3677634

PubChem CID: 89967578

Max Phase: Preclinical

Molecular Formula: C24H20F4N4O6S3

Molecular Weight: 632.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)CCNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H20F4N4O6S3/c25-20-8-4-16(12-31-20)15-3-7-19-18(11-15)32-23(39-19)21(22(33)30-9-10-41(29,36)37)40(34,35)13-14-1-5-17(6-2-14)38-24(26,27)28/h1-8,11-12,21H,9-10,13H2,(H,30,33)(H2,29,36,37)

Standard InChI Key:  DADUQVGIFPOINK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3677634

   2-[5-(6-fluoropyridin-3-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]acetamide

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: 632.64

Molecular Weight (Monoisotopic): 632.0481

AlogP: 3.46

#Rotatable Bonds: 10

Polar Surface Area: 158.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.43

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.51

References

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

Source

Source(1):

• BindingDB Database