SID7972821

ID: ALA1584930

Chembl Id: CHEMBL1584930

PubChem CID: 803865

Max Phase: Preclinical

Molecular Formula: C15H15BrN2O2

Molecular Weight: 335.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)COc2ccc(Br)cc2C)n1

Standard InChI:  InChI=1S/C15H15BrN2O2/c1-10-8-12(16)6-7-13(10)20-9-15(19)18-14-5-3-4-11(2)17-14/h3-8H,9H2,1-2H3,(H,17,18,19)

Standard InChI Key:  CFRGUPFZWBYURL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1584930

   2-(4-bromo-2-methylphenoxy)-N-(6-methylpyridin-2-yl)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: 335.20

Molecular Weight (Monoisotopic): 334.0317

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.59

CX Basic pKa: 4.74

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays