ethyl 2-oxo-8-((1-(2-(((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)-2H-chromene-3-carboxylate

ID: ALA5278524

Max Phase: Preclinical

Molecular Formula: C32H39N3O10

Molecular Weight: 625.68

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc2cccc(OCc3cn(CCO[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)c2oc1=O

Standard InChI:  InChI=1S/C32H39N3O10/c1-5-38-27(36)22-15-20-7-6-8-25(26(20)41-28(22)37)40-17-21-16-35(34-33-21)13-14-39-29-19(3)24-10-9-18(2)23-11-12-31(4)43-30(42-29)32(23,24)45-44-31/h6-8,15-16,18-19,23-24,29-30H,5,9-14,17H2,1-4H3/t18-,19-,23+,24+,29-,30-,31-,32-/m1/s1

Standard InChI Key:  YGZQKDXQXWPRPO-BDACDQFQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278524

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 625.68

Molecular Weight (Monoisotopic): 625.2635

AlogP: 4.36

#Rotatable Bonds: 9

Polar Surface Area: 142.60

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: 0.97

References

1. Gao F, Sun Z, Kong F, Xiao J..  (2020)  Artemisinin-derived hybrids and their anticancer activity.,  188  [PMID:31945642] [10.1016/j.ejmech.2020.112044]

Source

Source(1):

• Scientific Literature