diphenyl (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-(((3S,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) phosphate

ID: ALA5273139

Chembl Id: CHEMBL5273139

Max Phase: Preclinical

Molecular Formula: C46H63O12P

Molecular Weight: 838.97

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](CC(COP(=O)(Oc2ccccc2)Oc2ccccc2)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)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C46H63O12P/c1-28-17-19-37-30(3)39(49-41-45(37)35(28)21-23-43(5,51-41)55-57-45)25-32(27-48-59(47,53-33-13-9-7-10-14-33)54-34-15-11-8-12-16-34)26-40-31(4)38-20-18-29(2)36-22-24-44(6)52-42(50-40)46(36,38)58-56-44/h7-16,28-32,35-42H,17-27H2,1-6H3/t28-,29-,30-,31-,32?,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-/m1/s1

Standard InChI Key:  OOPQGVUXVFNNDO-NOXNSYBBSA-N

Alternative Forms

1. Parent:

   

   ALA5273139

   ---

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: 838.97

Molecular Weight (Monoisotopic): 838.4057

AlogP: 10.17

#Rotatable Bonds: 11

Polar Surface Area: 118.60

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 10.48

CX LogD: 10.48

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.16

Np Likeness Score: 1.31

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