ID: ALA2272487

Max Phase: Preclinical

Molecular Formula: C21H17NO2

Molecular Weight: 315.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C21H17NO2/c22-18-8-4-7-17(13-18)20-21(24-20)19(23)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20-21H,22H2/t20-,21-/m1/s1

Standard InChI Key:  JSBSCQYSZMBUAG-NHCUHLMSSA-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: 315.37

Molecular Weight (Monoisotopic): 315.1259

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 55.62

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.01

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: 0.02

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