phenyl (2-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)ethyl) (2-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,10-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-9-yl)ethyl) phosphate

ID: ALA5269213

Chembl Id: CHEMBL5269213

Max Phase: Preclinical

Molecular Formula: C40H59O12P

Molecular Weight: 762.87

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](CCOP(=O)(OCC[C@H]2[C@@H](C)O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)Oc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C40H59O12P/c1-24-12-14-32-26(3)34(45-36-39(32)30(24)16-20-38(6,47-36)49-51-39)19-23-43-53(41,48-28-10-8-7-9-11-28)42-22-18-29-27(4)44-35-40-31(25(2)13-15-33(29)40)17-21-37(5,46-35)50-52-40/h7-11,24-27,29-36H,12-23H2,1-6H3/t24-,25-,26-,27-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,53?/m1/s1

Standard InChI Key:  YUQNXNCSQRXLFM-CHUIXOOHSA-N

Alternative Forms

1. Parent:

   

   ALA5269213

   ---

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: 762.87

Molecular Weight (Monoisotopic): 762.3744

AlogP: 8.49

#Rotatable Bonds: 10

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: 8.30

CX LogD: 8.30

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: 1.55

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