7-{[3-(4-Flourophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy}-4-methyl-2H-chromen-2-one

ID: ALA4758100

PubChem CID: 162656376

Max Phase: Preclinical

Molecular Formula: C20H16FNO4

Molecular Weight: 353.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC3CC(c4ccc(F)cc4)=NO3)ccc12

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

Standard InChI Key:  SVFCEWYPNXBHSW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.8589  -20.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5670  -21.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5652  -19.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2738  -19.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2746  -20.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9831  -21.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6866  -19.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9775  -19.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9732  -18.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4006  -21.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1509  -21.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4435  -20.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7355  -21.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9926  -20.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4453  -21.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8534  -22.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6528  -22.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6358  -21.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3048  -20.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4929  -20.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0112  -21.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3471  -21.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1580  -22.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1984  -21.1500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758100

   ---

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: 2.24

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.80

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