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

ID: ALA4091259

PubChem CID: 54765796

Max Phase: Preclinical

Molecular Formula: C29H33N3O2

Molecular Weight: 455.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCc1ccc(C(=O)Nc2ccc3oc(Nc4ccc(CC)cc4)nc3c2)cc1

Standard InChI:  InChI=1S/C29H33N3O2/c1-3-5-6-7-8-9-22-10-14-23(15-11-22)28(33)30-25-18-19-27-26(20-25)32-29(34-27)31-24-16-12-21(4-2)13-17-24/h10-20H,3-9H2,1-2H3,(H,30,33)(H,31,32)

Standard InChI Key:  NTOXITXDHGVLGZ-UHFFFAOYSA-N

Molfile:  

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 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4091259

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

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: 455.60

Molecular Weight (Monoisotopic): 455.2573

AlogP: 7.90

#Rotatable Bonds: 11

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: 8.67

CX LogD: 8.67

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.04

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