ID: ALA4289734

Max Phase: Preclinical

Molecular Formula: C20H17BrClNO5

Molecular Weight: 466.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2C1CC(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H17BrClNO5/c1-26-16-8-11(21)7-14-13(9-15(24)10-3-5-12(22)6-4-10)17(20(25)27-2)19(23)28-18(14)16/h3-8,13H,9,23H2,1-2H3

Standard InChI Key:  GAIJIIJTVYDRCS-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: 466.71

Molecular Weight (Monoisotopic): 464.9979

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 87.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -0.33

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