3,4-dimethyl-7-(3-(4-((((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)propoxy)-2H-chromen-2-one

ID: ALA5287089

Max Phase: Preclinical

Molecular Formula: C32H41N3O8

Molecular Weight: 595.69

Names and Identifiers

Canonical SMILES:  Cc1c(C)c2ccc(OCCCn3cc(CO[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)cc2oc1=O

Standard InChI:  InChI=1S/C32H41N3O8/c1-18-7-10-26-21(4)29(40-30-32(26)25(18)11-12-31(5,41-30)42-43-32)38-17-22-16-35(34-33-22)13-6-14-37-23-8-9-24-19(2)20(3)28(36)39-27(24)15-23/h8-9,15-16,18,21,25-26,29-30H,6-7,10-14,17H2,1-5H3/t18-,21-,25+,26+,29+,30-,31-,32-/m1/s1

Standard InChI Key:  YQAKAIDFOCVFKM-BYJCEJIXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287089

   ---

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: 595.69

Molecular Weight (Monoisotopic): 595.2894

AlogP: 5.20

#Rotatable Bonds: 8

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: 5.54

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: 1.12

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