Ethyl 2-(2-(5-bromo-2-fluorophenyl)-4-oxo-4H-chromen-3-yloxy)acetate

ID: ALA3343024

Chembl Id: CHEMBL3343024

PubChem CID: 118716785

Max Phase: Preclinical

Molecular Formula: C19H14BrFO5

Molecular Weight: 421.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)COc1c(-c2cc(Br)ccc2F)oc2ccccc2c1=O

Standard InChI:  InChI=1S/C19H14BrFO5/c1-2-24-16(22)10-25-19-17(23)12-5-3-4-6-15(12)26-18(19)13-9-11(20)7-8-14(13)21/h3-9H,2,10H2,1H3

Standard InChI Key:  ULLHOTRUXXDXJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3343024

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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: 421.22

Molecular Weight (Monoisotopic): 420.0009

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 65.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.60

References

1. 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(1):

• Scientific Literature