ID: ALA5082332

Max Phase: Preclinical

Molecular Formula: C16H12FNO2

Molecular Weight: 269.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1-c1cc2cc(F)ccc2c(=O)[nH]1

Standard InChI:  InChI=1S/C16H12FNO2/c1-20-15-5-3-2-4-13(15)14-9-10-8-11(17)6-7-12(10)16(19)18-14/h2-9H,1H3,(H,18,19)

Standard InChI Key:  TUIVXIIVPIJJGW-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: 269.27

Molecular Weight (Monoisotopic): 269.0852

AlogP: 3.34

#Rotatable Bonds: 2

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.71

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.88

References

1. Elhemely MA, Belgath AA, El-Sayed S, Burusco KK, Kadirvel M, Tirella A, Finegan K, Bryce RA, Stratford IJ, Freeman S..  (2022)  SAR of Novel 3-Arylisoquinolinones: meta-Substitution on the Aryl Ring Dramatically Enhances Antiproliferative Activity through Binding to Microtubules.,  65  (6.0): [PMID:35290041] [10.1021/acs.jmedchem.1c01936]

Source

Source(1):

• Scientific Literature