4-Methyl-7-(3-naphthalen-2-yl-4,5-dihydro-isoxazol-5-ylmethoxy)-chromen-2-one

ID: ALA4796534

PubChem CID: 162675709

Max Phase: Preclinical

Molecular Formula: C24H19NO4

Molecular Weight: 385.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC3CC(c4ccc5ccccc5c4)=NO3)ccc12

Standard InChI:  InChI=1S/C24H19NO4/c1-15-10-24(26)28-23-13-19(8-9-21(15)23)27-14-20-12-22(25-29-20)18-7-6-16-4-2-3-5-17(16)11-18/h2-11,13,20H,12,14H2,1H3

Standard InChI Key:  KHSRIBMQHWSOIU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.7197  -16.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9089  -16.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4332  -17.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4796534

   ---

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: 385.42

Molecular Weight (Monoisotopic): 385.1314

AlogP: 4.83

#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: 2.78

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.45

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