ID: ALA3596956

Max Phase: Preclinical

Molecular Formula: C22H11F2NO3

Molecular Weight: 375.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#Cc1cccc(-n2c(=O)oc3ccc(-c4ccc(F)cc4F)cc3c2=O)c1

Standard InChI:  InChI=1S/C22H11F2NO3/c1-2-13-4-3-5-16(10-13)25-21(26)18-11-14(6-9-20(18)28-22(25)27)17-8-7-15(23)12-19(17)24/h1,3-12H

Standard InChI Key:  JZBQAIKIQXMQCY-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: 375.33

Molecular Weight (Monoisotopic): 375.0707

AlogP: 3.87

#Rotatable Bonds: 2

Polar Surface Area: 52.21

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: 4.90

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.26

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