7-((3-(3-Fluorophenyl)-4,5-dihydroisoxazol-5-yl)methoxy)-4-methyl-2H-chromen-2-one

ID: ALA4740392

PubChem CID: 162645205

Max Phase: Preclinical

Molecular Formula: C20H16FNO4

Molecular Weight: 353.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC3CC(c4cccc(F)c4)=NO3)ccc12

Standard InChI:  InChI=1S/C20H16FNO4/c1-12-7-20(23)25-19-10-15(5-6-17(12)19)24-11-16-9-18(22-26-16)13-3-2-4-14(21)8-13/h2-8,10,16H,9,11H2,1H3

Standard InChI Key:  GIUSLHDEYATOJH-UHFFFAOYSA-N

Molfile:  

 
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   20.5964  -27.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3045  -27.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4241  -26.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1382  -27.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1810  -27.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5909  -28.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3903  -28.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733  -27.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0423  -27.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2304  -27.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7487  -27.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846  -28.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8955  -28.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -26.3519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4740392

   ---

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: 353.35

Molecular Weight (Monoisotopic): 353.1063

AlogP: 3.81

#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: 2.09

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.88

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