methyl (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: ALA5269121

Chembl Id: CHEMBL5269121

Max Phase: Preclinical

Molecular Formula: C35H57O12P

Molecular Weight: 700.80

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H57O12P/c1-20-8-10-27-22(3)29(41-31-34(27)25(20)12-16-33(6,43-31)44-46-34)15-19-39-48(36,37-7)38-18-14-24-23(4)40-30-35-26(21(2)9-11-28(24)35)13-17-32(5,42-30)45-47-35/h20-31H,8-19H2,1-7H3/t20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,48?/m1/s1

Standard InChI Key:  PNFSNZZVOLGOLF-AVHZGFCKSA-N

Alternative Forms

1. Parent:

   

   ALA5269121

   ---

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: 700.80

Molecular Weight (Monoisotopic): 700.3588

AlogP: 7.06

#Rotatable Bonds: 9

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: 6.64

CX LogD: 6.64

Aromatic Rings: ┄

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: 1.76

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