ID: ALA3596955

Max Phase: Preclinical

Molecular Formula: C21H10F5NO3

Molecular Weight: 419.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C21H10F5NO3/c22-13-4-7-15(17(23)10-13)11-1-8-18-16(9-11)19(28)27(20(29)30-18)14-5-2-12(3-6-14)21(24,25)26/h1-10H

Standard InChI Key:  SRPGXRPJGTVMGV-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: 419.31

Molecular Weight (Monoisotopic): 419.0581

AlogP: 4.91

#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: 5.63

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.10

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