N-(2-(4-Ethylphenylamino)benzo[d]oxazol-5-yl)-2-ethoxybenzamide

ID: ALA4089112

Chembl Id: CHEMBL4089112

PubChem CID: 54765635

Max Phase: Preclinical

Molecular Formula: C24H23N3O3

Molecular Weight: 401.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1C(=O)Nc1ccc2oc(Nc3ccc(CC)cc3)nc2c1

Standard InChI:  InChI=1S/C24H23N3O3/c1-3-16-9-11-17(12-10-16)26-24-27-20-15-18(13-14-22(20)30-24)25-23(28)19-7-5-6-8-21(19)29-4-2/h5-15H,3-4H2,1-2H3,(H,25,28)(H,26,27)

Standard InChI Key:  XKCJAMKOOLJWFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4089112

   2-ethoxy-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: 401.47

Molecular Weight (Monoisotopic): 401.1739

AlogP: 5.78

#Rotatable Bonds: 7

Polar Surface Area: 76.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.63

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]

Source

Source(1):

• Scientific Literature