2-(5-Bromo-2-fluorophenyl)-3-(2-hydroxyethoxy)-4H-chromen-4-one

ID: ALA3343023

Chembl Id: CHEMBL3343023

PubChem CID: 118716784

Max Phase: Preclinical

Molecular Formula: C17H12BrFO4

Molecular Weight: 379.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(OCCO)c(-c2cc(Br)ccc2F)oc2ccccc12

Standard InChI:  InChI=1S/C17H12BrFO4/c18-10-5-6-13(19)12(9-10)16-17(22-8-7-20)15(21)11-3-1-2-4-14(11)23-16/h1-6,9,20H,7-8H2

Standard InChI Key:  BETNVZPJTMMQPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3343023

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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: 379.18

Molecular Weight (Monoisotopic): 377.9903

AlogP: 3.73

#Rotatable Bonds: 4

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.20

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