ID: ALA4288661

Max Phase: Preclinical

Molecular Formula: C18H12F2N2O2

Molecular Weight: 326.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1=C(N)Oc2c(F)cc(F)cc2C1CC(=O)c1ccccc1

Standard InChI:  InChI=1S/C18H12F2N2O2/c19-11-6-13-12(8-16(23)10-4-2-1-3-5-10)14(9-21)18(22)24-17(13)15(20)7-11/h1-7,12H,8,22H2

Standard InChI Key:  IQIYYYBQEKWNDN-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: 326.30

Molecular Weight (Monoisotopic): 326.0867

AlogP: 3.41

#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: 1.40

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -1.03

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