3-chloro-4-methyl-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-chromen-2-one

ID: ALA5286188

Max Phase: Preclinical

Molecular Formula: C30H36ClN3O8

Molecular Weight: 602.08

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)c(=O)oc2c(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)cccc12

Standard InChI:  InChI=1S/C30H36ClN3O8/c1-16-8-9-22-18(3)27(39-28-30(22)21(16)10-11-29(4,40-28)41-42-30)36-13-12-34-14-19(32-33-34)15-37-23-7-5-6-20-17(2)24(31)26(35)38-25(20)23/h5-7,14,16,18,21-22,27-28H,8-13,15H2,1-4H3/t16-,18-,21+,22+,27-,28-,29-,30-/m1/s1

Standard InChI Key:  JQXWVFKXTFAUQC-SDIPZTMLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286188

   ---

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: 602.08

Molecular Weight (Monoisotopic): 601.2191

AlogP: 5.15

#Rotatable Bonds: 7

Polar Surface Area: 116.30

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: 1.16

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