SID85201013

ID: ALA2130955

Chembl Id: CHEMBL2130955

Cas Number: 128814-90-4

PubChem CID: 14735885

Max Phase: Preclinical

Molecular Formula: C16H9F3O2

Molecular Weight: 290.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccccc12

Standard InChI:  InChI=1S/C16H9F3O2/c17-16(18,19)11-7-5-10(6-8-11)15-9-13(20)12-3-1-2-4-14(12)21-15/h1-9H

Standard InChI Key:  XISMXQJXDBDZSJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2130955

   4'-(Trifluoromethyl)flavone

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

Calculated Properties

Molecular Weight: 290.24

Molecular Weight (Monoisotopic): 290.0555

AlogP: 4.48

#Rotatable Bonds: 1

Polar Surface Area: 30.21

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

2. An JY, Lee HH, Shin JS, Yoo HS, Park JS, Son SH, Kim SW, Yu J, Lee J, Lee KT, Kim NJ..  (2017)  Identification and structure activity relationship of novel flavone derivatives that inhibit the production of nitric oxide and PGE2 in LPS-induced RAW 264.7 cells.,  27  (11): [PMID:28408221] [10.1016/j.bmcl.2017.03.057]

3. Kampschulte N, Berking T, Çelik IE, Kirsch SF, Schebb NH..  (2022)  Inhibition of cytochrome P450 monooxygenase-catalyzed oxylipin formation by flavonoids: Evaluation of structure-activity relationship towards CYP4F2-selective inhibitors.,  238  [PMID:35576701] [10.1016/j.ejmech.2022.114332]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays