ID: ALA2272496

Max Phase: Preclinical

Molecular Formula: C21H15NO4

Molecular Weight: 345.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C21H15NO4/c23-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)21-20(26-21)17-8-4-5-9-18(17)22(24)25/h1-13,20-21H/t20-,21-/m1/s1

Standard InChI Key:  BQLCBXPVIFBXHJ-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: 345.35

Molecular Weight (Monoisotopic): 345.1001

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 72.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.29

Np Likeness Score: -0.42

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