7-hydroxy-3-(1-naphthyl)-2-(trifluoromethyl)chromen-4-one

ID: ALA4569386

Cas Number: 307544-91-8

PubChem CID: 5322297

Max Phase: Preclinical

Molecular Formula: C20H11F3O3

Molecular Weight: 356.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c(-c2cccc3ccccc23)c(C(F)(F)F)oc2cc(O)ccc12

Standard InChI:  InChI=1S/C20H11F3O3/c21-20(22,23)19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(25)15-9-8-12(24)10-16(15)26-19/h1-10,24H

Standard InChI Key:  ZDCZVPAWKQQXKJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4569386

   7-hydroxy-3-(naphthalen-1-yl)-2-(trifluoromethyl)-4H-chromen-4-one

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

Calculated Properties

Molecular Weight: 356.30

Molecular Weight (Monoisotopic): 356.0660

AlogP: 5.34

#Rotatable Bonds: 1

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.43

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.09

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data