ID: ALA3596205

Max Phase: Preclinical

Molecular Formula: C20H9F4NO3

Molecular Weight: 387.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C20H9F4NO3/c21-11-2-4-13(16(23)8-11)10-1-6-18-14(7-10)19(26)25(20(27)28-18)12-3-5-15(22)17(24)9-12/h1-9H

Standard InChI Key:  WECUPDUUDQFZTK-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: 387.29

Molecular Weight (Monoisotopic): 387.0519

AlogP: 4.17

#Rotatable Bonds: 2

Polar Surface Area: 52.21

Molecular Species:

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: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.22

References

1. Lee CC, Liu FL, Chen CL, Chen TC, Liu FC, Ahmed Ali AA, Chang DM, Huang HS..  (2015)  Novel inhibitors of RANKL-induced osteoclastogenesis: Design, synthesis, and biological evaluation of 6-(2,4-difluorophenyl)-3-phenyl-2H-benzo[e][1,3]oxazine-2,4(3H)-diones.,  23  (15): [PMID:26081760] [10.1016/j.bmc.2015.06.007]

Source

Source(1):

• Scientific Literature