7-[3-(2-Chloro-6-fluoro-phenyl)-4,5-dihydro-isoxazol-5-ylmethoxy]-4-methyl-chromen-2-one

ID: ALA4794604

Chembl Id: CHEMBL4794604

PubChem CID: 162674322

Max Phase: Preclinical

Molecular Formula: C20H15ClFNO4

Molecular Weight: 387.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC3CC(c4c(F)cccc4Cl)=NO3)ccc12

Standard InChI:  InChI=1S/C20H15ClFNO4/c1-11-7-19(24)26-18-9-12(5-6-14(11)18)25-10-13-8-17(23-27-13)20-15(21)3-2-4-16(20)22/h2-7,9,13H,8,10H2,1H3

Standard InChI Key:  RNXLIQCYWFFUCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794604

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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: 387.79

Molecular Weight (Monoisotopic): 387.0674

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 61.03

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.82

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.91

References

1. Lingaraju GS,Balaji KS,Jayarama S,Anil SM,Kiran KR,Sadashiva MP.  (2018)  Synthesis of new coumarin tethered isoxazolines as potential anticancer agents.,  28  (23-24): [PMID:30396758] [10.1016/j.bmcl.2018.10.046]

Source

Source(1):

• Scientific Literature