(3R,5aS,6R,8aS,9R,10S,12S,12aR)-3,6,9-trimethyl-10-(((3R,5aS,6R,8aS,9R,10R,12S,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)decahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene

ID: ALA5272282

Max Phase: Preclinical

Molecular Formula: C30H46O9

Molecular Weight: 550.69

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](O[C@H]2O[C@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C30H46O9/c1-15-7-9-21-17(3)23(32-25-29(21)19(15)11-13-27(5,34-25)36-38-29)31-24-18(4)22-10-8-16(2)20-12-14-28(6)35-26(33-24)30(20,22)39-37-28/h15-26H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30-/m1/s1

Standard InChI Key:  DFPBBOCDGYBNBR-AYGJSCJLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5272282

   ---

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: 550.69

Molecular Weight (Monoisotopic): 550.3142

AlogP: 5.42

#Rotatable Bonds: 2

Polar Surface Area: 83.07

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.84

CX LogD: 6.84

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: 2.09

References

1. Fröhlich T, Çapcı Karagöz A, Reiter C, Tsogoeva SB..  (2016)  Artemisinin-Derived Dimers: Potent Antimalarial and Anticancer Agents.,  59  (16): [PMID:27010926] [10.1021/acs.jmedchem.5b01380]

Source

Source(1):

• Scientific Literature