ID: ALA4790674

Max Phase: Preclinical

Molecular Formula: C16H13NO2

Molecular Weight: 251.28

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2nocc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C16H13NO2/c1-18-14-9-7-13(8-10-14)16-15(11-19-17-16)12-5-3-2-4-6-12/h2-11H,1H3

Standard InChI Key:  HVILARFXQFKZGR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 251.28

Molecular Weight (Monoisotopic): 251.0946

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 35.26

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:

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.53

References

1. Stroylov VS,Svitanko IV,Maksimenko AS,Kislyi VP,Semenova MN,Semenov VV.  (2020)  Computational modeling and target synthesis of monomethoxy-substituted o-diphenylisoxazoles with unexpectedly high antimitotic microtubule destabilizing activity.,  30  (23): [PMID:33038545] [10.1016/j.bmcl.2020.127608]

Source

Source(1):

• Scientific Literature