ID: ALA1928752

Max Phase: Preclinical

Molecular Formula: C15H11FO3

Molecular Weight: 258.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1O

Standard InChI:  InChI=1S/C15H11FO3/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,17,19H/b8-3+

Standard InChI Key:  PEOUABQULHQJDZ-FPYGCLRLSA-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: 258.25

Molecular Weight (Monoisotopic): 258.0692

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa:

CX LogP: 4.08

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: 0.18

References

1. Neves MP, Cravo S, Lima RT, Vasconcelos MH, Nascimento MS, Silva AM, Pinto M, Cidade H, Corrêa AG..  (2012)  Solid-phase synthesis of 2'-hydroxychalcones. Effects on cell growth inhibition, cell cycle and apoptosis of human tumor cell lines.,  20  (1): [PMID:22177409] [10.1016/j.bmc.2011.11.042]

2. Kim SH, Lee E, Baek KH, Kwon HB, Woo H, Lee ES, Kwon Y, Na Y..  (2013)  Chalcones, inhibitors for topoisomerase I and cathepsin B and L, as potential anti-cancer agents.,  23  (11): [PMID:23608763] [10.1016/j.bmcl.2013.03.106]

Source

Source(1):

• Scientific Literature