ID: ALA4278418

Max Phase: Preclinical

Molecular Formula: C19H15BrN2O2

Molecular Weight: 383.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)CC2C(C#N)=C(N)Oc3ccc(Br)cc32)cc1

Standard InChI:  InChI=1S/C19H15BrN2O2/c1-11-2-4-12(5-3-11)17(23)9-14-15-8-13(20)6-7-18(15)24-19(22)16(14)10-21/h2-8,14H,9,22H2,1H3

Standard InChI Key:  YYBOSIXYWXWTFB-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: 383.25

Molecular Weight (Monoisotopic): 382.0317

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 76.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.57

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -0.88

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