2-(3,5-dibromophenyl)benzo[d]oxazole

ID: ALA252358

Chembl Id: CHEMBL252358

PubChem CID: 24774540

Max Phase: Preclinical

Molecular Formula: C13H7Br2NO

Molecular Weight: 353.01

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-(3,5-Dibromophenyl)Benzo[D]Oxazole | 2-(3,5-dibromophenyl)benzo[d]oxazole|CHEMBL252358|SCHEMBL2478700|YSTYYRMWFJMZPX-UHFFFAOYSA-N|2-(3,5-dibromo-phenyl)-benzoxazole

Canonical SMILES:  Brc1cc(Br)cc(-c2nc3ccccc3o2)c1

Standard InChI:  InChI=1S/C13H7Br2NO/c14-9-5-8(6-10(15)7-9)13-16-11-3-1-2-4-12(11)17-13/h1-7H

Standard InChI Key:  YSTYYRMWFJMZPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA252358

   2-(3,5-Dibromophenyl)benzo[d]oxazole

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: 353.01

Molecular Weight (Monoisotopic): 350.8894

AlogP: 5.02

#Rotatable Bonds: 1

Polar Surface Area: 26.03

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.10

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -1.23

References

1. Johnson SM, Connelly S, Wilson IA, Kelly JW..  (2008)  Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors.,  51  (2): [PMID:18095641] [10.1021/jm0708735]

2. Johnson SM, Connelly S, Wilson IA, Kelly JW..  (2008)  Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.,  51  (20): [PMID:18811132] [10.1021/jm800435s]

Source

Source(1):

• Scientific Literature