ID: ALA4471453

Max Phase: Preclinical

Molecular Formula: C26H16F4N2O

Molecular Weight: 448.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1c2ccccc2C(Cc2c(F)cncc2F)(Cc2c(F)cncc2F)c2ccccc21

Standard InChI:  InChI=1S/C26H16F4N2O/c27-21-11-31-12-22(28)17(21)9-26(10-18-23(29)13-32-14-24(18)30)19-7-3-1-5-15(19)25(33)16-6-2-4-8-20(16)26/h1-8,11-14H,9-10H2

Standard InChI Key:  MUMHZFHRQBJIKQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 448.42

Molecular Weight (Monoisotopic): 448.1199

AlogP: 5.35

#Rotatable Bonds: 4

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.47

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 0.01

References

1. Porter JD, Vivas O, Weaver CD, Alsafran A, DiMilo E, Arnold LA, Dickson EJ, Dockendorff C..  (2019)  An anthrone-based Kv7.2/7.3 channel blocker with improved properties for the investigation of psychiatric and neurodegenerative disorders.,  29  (23): [PMID:31668424] [10.1016/j.bmcl.2019.126681]

Source

Source(1):

• Scientific Literature