4-((3-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)-2-(((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)methyl)propyl)sulfonyl)benzyl dimethylcarbamate

ID: ALA5284994

Chembl Id: CHEMBL5284994

Max Phase: Preclinical

Molecular Formula: C44H65NO12S

Molecular Weight: 832.07

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](CC(C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CS(=O)(=O)c2ccc(COC(=O)N(C)C)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C44H65NO12S/c1-25-9-15-34-27(3)36(50-38-43(34)32(25)17-19-41(5,52-38)54-56-43)21-30(24-58(47,48)31-13-11-29(12-14-31)23-49-40(46)45(7)8)22-37-28(4)35-16-10-26(2)33-18-20-42(6)53-39(51-37)44(33,35)57-55-42/h11-14,25-28,30,32-39H,9-10,15-24H2,1-8H3/t25-,26-,27-,28-,32+,33+,34+,35+,36-,37-,38-,39-,41-,42-,43-,44-/m1/s1

Standard InChI Key:  CRSJHIRCVZDTHB-PGKPBURRSA-N

Alternative Forms

1. Parent:

   

   ALA5284994

   ---

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: 832.07

Molecular Weight (Monoisotopic): 831.4227

AlogP: 7.56

#Rotatable Bonds: 9

Polar Surface Area: 137.52

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.80

CX LogD: 7.80

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.23

Np Likeness Score: 0.90

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