N-(2-(4-ethylphenylamino)benzo[d]oxazol-5-yl)benzamide

ID: ALA4080826

Chembl Id: CHEMBL4080826

PubChem CID: 54768030

Max Phase: Preclinical

Molecular Formula: C22H19N3O2

Molecular Weight: 357.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(Nc2nc3cc(NC(=O)c4ccccc4)ccc3o2)cc1

Standard InChI:  InChI=1S/C22H19N3O2/c1-2-15-8-10-17(11-9-15)24-22-25-19-14-18(12-13-20(19)27-22)23-21(26)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,23,26)(H,24,25)

Standard InChI Key:  DZOLSFQHNWSXLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4080826

   N-[2-(4-ethylanilino)-1,3-benzoxazol-5-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: 357.41

Molecular Weight (Monoisotopic): 357.1477

AlogP: 5.39

#Rotatable Bonds: 5

Polar Surface Area: 67.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.48

References

1. Kim D, Won HY, Hwang ES, Kim YK, Choo HP..  (2017)  Synthesis of benzoxazole derivatives as interleukin-6 antagonists.,  25  (12): [PMID:28442260] [10.1016/j.bmc.2017.03.072]

2. Kaur S, Bansal Y, Kumar R, Bansal G..  (2020)  A panoramic review of IL-6: Structure, pathophysiological roles and inhibitors.,  28  (5): [PMID:31992476] [10.1016/j.bmc.2020.115327]

Source

Source(1):

• Scientific Literature