SID14742883

ID: ALA1482145

Chembl Id: CHEMBL1482145

PubChem CID: 4889628

Max Phase: Preclinical

Molecular Formula: C20H16ClNO4

Molecular Weight: 369.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4Cl)=NO3)ccc12

Standard InChI:  InChI=1S/C20H16ClNO4/c1-12-8-20(23)25-19-10-13(6-7-15(12)19)24-11-14-9-18(22-26-14)16-4-2-3-5-17(16)21/h2-8,10,14H,9,11H2,1H3

Standard InChI Key:  YZHNMIZHIMEJFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1482145

   7-[3-(2-Chloro-phenyl)-4,5-dihydro-isoxazol-5-ylmethoxy]-4-methyl-chromen-2-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: 369.80

Molecular Weight (Monoisotopic): 369.0768

AlogP: 4.33

#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: 1.82

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -0.65

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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(2):

• Scientific Literature
• PubChem BioAssays