2-(2-fluorophenyl)-4H-chromen-4-one

ID: ALA452954

Chembl Id: CHEMBL452954

Cas Number: 1645-20-1

PubChem CID: 261400

Max Phase: Preclinical

Molecular Formula: C15H9FO2

Molecular Weight: 240.23

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-93401 | 2-(2-fluorophenyl)-4H-chromen-4-one|1645-20-1|2-(2-fluorophenyl)chromen-4-one|NSC-93401|NSC93401|NCIOpen2_006065|Oprea1_441693|MLS000546795|CHEMBL452954|SCHEMBL8093194|DTXSID60294004|WGCVYBFPCUCTRY-UHFFFAOYSA-N|HMS2351I24|AKOS002279677|SMR000114711|2-(2-fluorophenyl)-4H-1-benzopyran-4-one|4H-1-Benzopyran-4-one, 2-(2-fluorophenyl)-|AK-928/12490001

Canonical SMILES:  O=c1cc(-c2ccccc2F)oc2ccccc12

Standard InChI:  InChI=1S/C15H9FO2/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9H

Standard InChI Key:  WGCVYBFPCUCTRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA452954

   2-(2-fluorophenyl)-4H-chromen-4-one

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: 240.23

Molecular Weight (Monoisotopic): 240.0587

AlogP: 3.60

#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: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -0.27

References

1. Edwards JM, Raffauf RF, Le Quesne PW..  (1979)  Antineoplastic activity and cytotoxicity of flavones, isoflavones, and flavanones.,  42  (1): [PMID:469554] [10.1021/np50001a002]

2. PubChem BioAssay data set, 

3. Ma ML, Li M, Gou JJ, Ruan TY, Jin HS, Zhang LH, Wu LC, Li XY, Hu YH, Wen K, Zhao Z..  (2014)  Design, synthesis and biological activity of flavonoid derivatives as selective agonists for neuromedin U 2 receptor.,  22  (21): [PMID:25262941] [10.1016/j.bmc.2014.08.038]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays