ID: ALA5086653

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(-c2cc3ccc(OC)cc3c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C17H15NO3/c1-20-13-5-3-4-12(8-13)16-9-11-6-7-14(21-2)10-15(11)17(19)18-16/h3-10H,1-2H3,(H,18,19)

Standard InChI Key:  NYYYLELWWYGYMC-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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 51.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.76

CX Basic pKa:

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.48

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