US8987314, B226

ID: ALA3677556

PubChem CID: 89967499

Max Phase: Preclinical

Molecular Formula: C29H27F3N4O7S3

Molecular Weight: 696.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C29H27F3N4O7S3/c30-29(31,32)43-22-10-1-17(2-11-22)16-45(39,40)25(27(38)34-13-14-46(33,41)42)28-36-23-12-7-20(15-24(23)44-28)18-3-5-19(6-4-18)26(37)35-21-8-9-21/h1-7,10-12,15,21,25H,8-9,13-14,16H2,(H,34,38)(H,35,37)(H2,33,41,42)

Standard InChI Key:  IXVVFVOSTGPFPV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677556

   N-cyclopropyl-4-[2-[2-oxo-2-(2-sulfamoylethylamino)-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethyl]-1,3-benzothiazol-6-yl]benzamide

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: 696.75

Molecular Weight (Monoisotopic): 696.0994

AlogP: 3.81

#Rotatable Bonds: 12

Polar Surface Area: 174.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.43

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: -1.43

References

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

Source

Source(1):

• BindingDB Database