ID: ALA4292415

Max Phase: Preclinical

Molecular Formula: C19H15BrN2O3

Molecular Weight: 399.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Br)cc2c1OC(N)=C(C#N)C2CC(=O)c1ccccc1

Standard InChI:  InChI=1S/C19H15BrN2O3/c1-24-17-8-12(20)7-14-13(15(10-21)19(22)25-18(14)17)9-16(23)11-5-3-2-4-6-11/h2-8,13H,9,22H2,1H3

Standard InChI Key:  WHUYDJLEDNUYMJ-UHFFFAOYSA-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: 399.24

Molecular Weight (Monoisotopic): 398.0266

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 85.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.50

References

1. Pontes O, Costa M, Santos F, Sampaio-Marques B, Dias T, Ludovico P, Baltazar F, Proença F..  (2018)  Exploitation of new chalcones and 4H-chromenes as agents for cancer treatment.,  157  [PMID:30081238] [10.1016/j.ejmech.2018.07.058]

Source

Source(1):

• Scientific Literature