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

ID: ALA4753040

PubChem CID: 162653777

Max Phase: Preclinical

Molecular Formula: C23H23NO7

Molecular Weight: 425.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H23NO7/c1-13-7-22(25)30-19-11-15(5-6-17(13)19)29-12-16-10-18(24-31-16)14-8-20(26-2)23(28-4)21(9-14)27-3/h5-9,11,16H,10,12H2,1-4H3

Standard InChI Key:  HIIGLOFNNFJYGV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.1391  -16.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8093  -17.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753040

   ---

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: 425.44

Molecular Weight (Monoisotopic): 425.1475

AlogP: 3.70

#Rotatable Bonds: 7

Polar Surface Area: 88.72

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.31

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.21

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