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

ID: ALA4781382

Chembl Id: CHEMBL4781382

PubChem CID: 162664967

Max Phase: Preclinical

Molecular Formula: C22H21NO6

Molecular Weight: 395.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)cc1OC

Standard InChI:  InChI=1S/C22H21NO6/c1-13-8-22(24)28-20-11-15(5-6-17(13)20)27-12-16-10-18(23-29-16)14-4-7-19(25-2)21(9-14)26-3/h4-9,11,16H,10,12H2,1-3H3

Standard InChI Key:  AUEDWBLDWKCHKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781382

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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: 395.41

Molecular Weight (Monoisotopic): 395.1369

AlogP: 3.69

#Rotatable Bonds: 6

Polar Surface Area: 79.49

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.45

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -0.38

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