N-(2-(4-Ethylphenylamino)benzo[d]oxazol-5-yl)-3,4-dimethoxybenzamide

ID: ALA4099527

PubChem CID: 54765794

Max Phase: Preclinical

Molecular Formula: C24H23N3O4

Molecular Weight: 417.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(Nc2nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3o2)cc1

Standard InChI:  InChI=1S/C24H23N3O4/c1-4-15-5-8-17(9-6-15)26-24-27-19-14-18(10-12-20(19)31-24)25-23(28)16-7-11-21(29-2)22(13-16)30-3/h5-14H,4H2,1-3H3,(H,25,28)(H,26,27)

Standard InChI Key:  VOOLDZMGPNPSMY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   36.9114  -20.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.3310  -20.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1111  -21.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5884  -20.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1033  -19.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4056  -20.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9121  -18.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5018  -17.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7948  -17.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0862  -17.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0891  -18.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7966  -18.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3779  -17.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3829  -18.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3766  -16.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6737  -18.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  1 19  1  0
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 25 26  1  0
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 27 21  1  0
 25 28  1  0
 26 29  1  0
 28 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4099527

   N-[2-(4-ethylanilino)-1,3-benzoxazol-5-yl]-3,4-dimethoxybenzamide

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: 417.47

Molecular Weight (Monoisotopic): 417.1689

AlogP: 5.40

#Rotatable Bonds: 7

Polar Surface Area: 85.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.29

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