ID: ALA3596957

Max Phase: Preclinical

Molecular Formula: C21H10F2N2O3

Molecular Weight: 376.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H10F2N2O3/c22-14-5-6-16(18(23)10-14)13-4-7-19-17(9-13)20(26)25(21(27)28-19)15-3-1-2-12(8-15)11-24/h1-10H

Standard InChI Key:  QBIJBVAOMNGPFN-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: 376.32

Molecular Weight (Monoisotopic): 376.0659

AlogP: 3.76

#Rotatable Bonds: 2

Polar Surface Area: 76.00

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.35

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