N-((2,2-Dimethylchroman-6-yl)sulfonyl)-N-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzyl)glycine

ID: ALA3319622

Chembl Id: CHEMBL3319622

PubChem CID: 118709694

Max Phase: Preclinical

Molecular Formula: C26H25F3N2O6S

Molecular Weight: 550.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ccc2O1

Standard InChI:  InChI=1S/C26H25F3N2O6S/c1-25(2)12-11-18-13-21(8-9-22(18)37-25)38(34,35)31(16-24(32)33)15-17-3-6-20(7-4-17)36-23-10-5-19(14-30-23)26(27,28)29/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,32,33)

Standard InChI Key:  SJMLZXITFYDBMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3319622

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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: 550.56

Molecular Weight (Monoisotopic): 550.1385

AlogP: 5.27

#Rotatable Bonds: 8

Polar Surface Area: 106.03

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.89

CX Basic pKa: 0.79

CX LogP: 5.01

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.21

References

1. Janssen FJ, Deng H, Baggelaar MP, Allarà M, van der Wel T, den Dulk H, Ligresti A, van Esbroeck AC, McGuire R, Di Marzo V, Overkleeft HS, van der Stelt M..  (2014)  Discovery of glycine sulfonamides as dual inhibitors of sn-1-diacylglycerol lipase α and α/β-hydrolase domain 6.,  57  (15): [PMID:24988361] [10.1021/jm500681z]

Source

Source(1):

• Scientific Literature