ID: ALA5208481

Max Phase: Preclinical

Molecular Formula: C14H12O3

Molecular Weight: 228.25

Representations

Canonical SMILES:  CC=CCC1=C(O)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C14H12O3/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h2-5,7-8,17H,6H2,1H3

Standard InChI Key:  VKFLFQDQIQVZMK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 228.25

Molecular Weight (Monoisotopic): 228.0786

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.65

CX Basic pKa:

CX LogP: 2.34

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: 1.40

References

1. Furqan M, Fayyaz A, Firdous F, Raza H, Bilal A, Saleem RSZ, Shahzad-Ul-Hussan S, Wang D, Youssef FS, Al Musayeib NM, Ashour ML, Hussain H, Faisal A..  (2022)  Identification and Characterization of Natural and Semisynthetic Quinones as Aurora Kinase Inhibitors.,  85  (6.0): [PMID:35687347] [10.1021/acs.jnatprod.1c01222]

Source

Source(1):

• Scientific Literature