3-(benzo[d][1,3]dioxol-5-yl)-2-ethyl-4-oxo-6-propyl-4H-chromen-7-yl propionate

ID: ALA4464551

Cas Number: 159647-56-0

PubChem CID: 984047

Max Phase: Preclinical

Molecular Formula: C24H24O6

Molecular Weight: 408.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(CC)oc2cc1OC(=O)CC

Standard InChI:  InChI=1S/C24H24O6/c1-4-7-14-10-16-20(12-19(14)30-22(25)6-3)29-17(5-2)23(24(16)26)15-8-9-18-21(11-15)28-13-27-18/h8-12H,4-7,13H2,1-3H3

Standard InChI Key:  QQIKQFQFMCDRLW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4464551

   3-(benzo[d][1,3]dioxol-5-yl)-2-ethyl-4-oxo-6-propyl-4H-chromen-7-yl propionate

Molecule Features

Natural Product: Yes

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: 408.45

Molecular Weight (Monoisotopic): 408.1573

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 74.97

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: 0.32

References

1. Solomon VR, Tallapragada VJ, Chebib M, Johnston GAR, Hanrahan JR..  (2019)  GABA allosteric modulators: An overview of recent developments in non-benzodiazepine modulators.,  171  [PMID:30928713] [10.1016/j.ejmech.2019.03.043]

Source

Source(1):

• Scientific Literature