ID: ALA48814

Max Phase: Preclinical

Molecular Formula: C19H26N2O3

Molecular Weight: 330.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C19H26N2O3/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(24)21(14)7/h8-10,22H,1-7H3,(H,20,23,24)/b14-10-

Standard InChI Key:  ZYDXOADHNHTENC-UVTDQMKNSA-N

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

Properties

Molecular Weight: 330.43

Molecular Weight (Monoisotopic): 330.1943

AlogP: 3.51

#Rotatable Bonds: 1

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.20

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.28

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -0.04

References

1. Unangst PC, Connor DT, Cetenko WA, Sorenson RJ, Sircar JC, Wright CD, Schrier DJ, Dyer RD.  (1993)  Oxazole, thiazole, and imidazole derivatives of 2,6-di-tert-butylphenol as dual 5-lipoxygenase and cyclooxygenase inhibitors,  3  (8): [10.1016/S0960-894X(00)80051-7]

2. Unangst PC, Connor DT, Cetenko WA, Sorenson RJ, Kostlan CR, Sircar JC, Wright CD, Schrier DJ, Dyer RD..  (1994)  Synthesis and biological evaluation of 5-[[3,5-bis(1,1-dimethylethyl)- 4-hydroxyphenyl]methylene]oxazoles, -thiazoles, and -imidazoles: novel dual 5-lipoxygenase and cyclooxygenase inhibitors with antiinflammatory activity.,  37  (2): [PMID:8295221] [10.1021/jm00028a017]

Source

Source(1):

• Scientific Literature