(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)phenyl)methanol

ID: ALA5275062

Chembl Id: CHEMBL5275062

Max Phase: Preclinical

Molecular Formula: C41H60O11S

Molecular Weight: 760.99

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(CO)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/C41H60O11S/c1-23-7-13-32-25(3)34(45-36-40(32)30(23)15-17-38(5,47-36)49-51-40)19-28(22-53(43,44)29-11-9-27(21-42)10-12-29)20-35-26(4)33-14-8-24(2)31-16-18-39(6)48-37(46-35)41(31,33)52-50-39/h9-12,23-26,28,30-37,42H,7-8,13-22H2,1-6H3/t23-,24-,25-,26-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-/m1/s1

Standard InChI Key:  FWURJOOBANUBSF-WZGJYAGNSA-N

Alternative Forms

1. Parent:

   

   ALA5275062

   ---

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: 760.99

Molecular Weight (Monoisotopic): 760.3856

AlogP: 6.85

#Rotatable Bonds: 8

Polar Surface Area: 128.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.28

Np Likeness Score: 1.21

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