3-chloro-4-methyl-7-(3-(4-((((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)propoxy)-2H-chromen-2-one

ID: ALA5285096

Max Phase: Preclinical

Molecular Formula: C31H38ClN3O8

Molecular Weight: 616.11

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)c(=O)oc2cc(OCCCn3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)ccc12

Standard InChI:  InChI=1S/C31H38ClN3O8/c1-17-6-9-24-19(3)28(40-29-31(24)23(17)10-11-30(4,41-29)42-43-31)38-16-20-15-35(34-33-20)12-5-13-37-21-7-8-22-18(2)26(32)27(36)39-25(22)14-21/h7-8,14-15,17,19,23-24,28-29H,5-6,9-13,16H2,1-4H3/t17-,19-,23+,24+,28+,29-,30-,31-/m1/s1

Standard InChI Key:  BPOKXSTZIAMWIS-LYVCNVKSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285096

   ---

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: 616.11

Molecular Weight (Monoisotopic): 615.2347

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 116.30

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: 1.09

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