ID: ALA4162161

Max Phase: Preclinical

Molecular Formula: C20H17FO4

Molecular Weight: 340.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1(C)CC(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1

Standard InChI:  InChI=1S/C20H17FO4/c1-20(23-2)11-15(12-7-9-13(21)10-8-12)17-18(25-20)14-5-3-4-6-16(14)24-19(17)22/h3-10,15H,11H2,1-2H3

Standard InChI Key:  YQFRGWIKSKDUKH-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: 340.35

Molecular Weight (Monoisotopic): 340.1111

AlogP: 4.21

#Rotatable Bonds: 2

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: 0.46

References

1. Rayar AM, Lagarde N, Martin F, Blanchard F, Liagre B, Ferroud C, Zagury JF, Montes M, Sylla-Iyarreta Veitía M..  (2018)  New selective cyclooxygenase-2 inhibitors from cyclocoumarol: Synthesis, characterization, biological evaluation and molecular modeling.,  146  [PMID:29407982] [10.1016/j.ejmech.2018.01.054]

2. Rayar AM, Lagarde N, Martin F, Blanchard F, Liagre B, Ferroud C, Zagury JF, Montes M, Sylla-Iyarreta Veitía M..  (2018)  New selective cyclooxygenase-2 inhibitors from cyclocoumarol: Synthesis, characterization, biological evaluation and molecular modeling.,  146  [PMID:29407982] [10.1016/j.ejmech.2018.01.054]

Source

Source(1):

• Scientific Literature