(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 N-hydroxy-2-(((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)acetimidate

ID: ALA5286285

Chembl Id: CHEMBL5286285

Max Phase: Preclinical

Molecular Formula: C32H49NO11

Molecular Weight: 623.74

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](OC/C(=N\O)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/C32H49NO11/c1-16-7-9-22-18(3)25(37-27-31(22)20(16)11-13-29(5,39-27)41-43-31)35-15-24(33-34)36-26-19(4)23-10-8-17(2)21-12-14-30(6)40-28(38-26)32(21,23)44-42-30/h16-23,25-28,34H,7-15H2,1-6H3/b33-24+/t16-,17-,18-,19-,20+,21+,22+,23+,25+,26+,27-,28-,29-,30-,31-,32-/m1/s1

Standard InChI Key:  SCGIDUVIAWXIHN-JBWWCSGRSA-N

Alternative Forms

1. Parent:

   

   ALA5286285

   ---

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: 623.74

Molecular Weight (Monoisotopic): 623.3306

AlogP: 5.22

#Rotatable Bonds: 4

Polar Surface Area: 124.89

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.84

CX Basic pKa: ┄

CX LogP: 6.44

CX LogD: 5.78

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 1.82

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