N-((2,2-Dimethylchroman-6-yl)sulfonyl)-N-(3-phenoxybenzyl)glycine

ID: ALA3319619

Chembl Id: CHEMBL3319619

PubChem CID: 118709692

Max Phase: Preclinical

Molecular Formula: C26H27NO6S

Molecular Weight: 481.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1

Standard InChI:  InChI=1S/C26H27NO6S/c1-26(2)14-13-20-16-23(11-12-24(20)33-26)34(30,31)27(18-25(28)29)17-19-7-6-10-22(15-19)32-21-8-4-3-5-9-21/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,29)

Standard InChI Key:  FVEHYQSBYVXTOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3319619

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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: 481.57

Molecular Weight (Monoisotopic): 481.1559

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 93.14

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.92

CX Basic pKa: ┄

CX LogP: 4.75

CX LogD: 1.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.73

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