ID: ALA4293468

Max Phase: Preclinical

Molecular Formula: C19H15Br2NO4

Molecular Weight: 481.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=C(N)Oc2ccc(Br)cc2C1CC(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H15Br2NO4/c1-25-19(24)17-14(9-15(23)10-2-4-11(20)5-3-10)13-8-12(21)6-7-16(13)26-18(17)22/h2-8,14H,9,22H2,1H3

Standard InChI Key:  WXJGDMACHJTNMJ-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: 481.14

Molecular Weight (Monoisotopic): 478.9368

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 78.62

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:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.36

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