ID: ALA4444584

Max Phase: Preclinical

Molecular Formula: C28H18F6N2O

Molecular Weight: 512.45

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1c2ccccc2C(Cc2ccnc(C(F)(F)F)c2)(Cc2ccnc(C(F)(F)F)c2)c2ccccc21

Standard InChI:  InChI=1S/C28H18F6N2O/c29-27(30,31)23-13-17(9-11-35-23)15-26(16-18-10-12-36-24(14-18)28(32,33)34)21-7-3-1-5-19(21)25(37)20-6-2-4-8-22(20)26/h1-14H,15-16H2

Standard InChI Key:  UJHMMKCUHVQFBZ-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: 512.45

Molecular Weight (Monoisotopic): 512.1323

AlogP: 6.83

#Rotatable Bonds: 4

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.16

CX LogP: 7.39

CX LogD: 7.39

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.09

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