ID: ALA2272492

Max Phase: Preclinical

Molecular Formula: C23H21NO2

Molecular Weight: 343.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C23H21NO2/c1-24(2)20-14-12-19(13-15-20)22-23(26-22)21(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,22-23H,1-2H3/t22-,23-/m1/s1

Standard InChI Key:  BXYOSJJYZBZLGY-DHIUTWEWSA-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: 343.43

Molecular Weight (Monoisotopic): 343.1572

AlogP: 4.74

#Rotatable Bonds: 5

Polar Surface Area: 32.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.77

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.25

References

1. Thirunarayanan G, Vanangamudi G.  (2011)  Synthesis, spectral studies, antimicrobial and insect antifeedant potent keto oxiranes,  [10.1016/j.arabjc.2011.03.020]

Source

Source(1):

• Scientific Literature