2-(2-(5-Benzylisoxazol-3-yl)-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5,7-dihydroxy-4H-chromen-4-one

ID: ALA4534744

PubChem CID: 155547325

Max Phase: Preclinical

Molecular Formula: C34H25NO9

Molecular Weight: 591.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2c2cc(Cc3ccccc3)on2)ccc1O

Standard InChI:  InChI=1S/C34H25NO9/c1-40-29-13-20(7-9-24(29)37)33-34(23-16-22(44-35-23)11-18-5-3-2-4-6-18)42-27-10-8-19(12-30(27)43-33)28-17-26(39)32-25(38)14-21(36)15-31(32)41-28/h2-10,12-17,33-34,36-38H,11H2,1H3

Standard InChI Key:  XECDQWKLRMLQEK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534744

   ---

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: 591.57

Molecular Weight (Monoisotopic): 591.1529

AlogP: 6.42

#Rotatable Bonds: 6

Polar Surface Area: 144.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.58

CX Basic pKa: ┄

CX LogP: 6.08

CX LogD: 5.16

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: 0.77

References

1. Arya JS, Joseph MM, Sherin DR, Nair JB, Manojkumar TK, Maiti KK..  (2019)  Exploring Mitochondria-Mediated Intrinsic Apoptosis by New Phytochemical Entities: An Explicit Observation of Cytochrome c Dynamics on Lung and Melanoma Cancer Cells.,  62  (17): [PMID:31393121] [10.1021/acs.jmedchem.9b01098]

Source

Source(1):

• Scientific Literature