4-(trifluoromethyl)-8-((1-(3-(((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)oxy)propyl)-1H-1,2,3-triazol-4-yl)methoxy)-2H-chromen-2-one

ID: ALA5277843

Max Phase: Preclinical

Molecular Formula: C31H36F3N3O8

Molecular Weight: 635.64

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](OCCCn2cc(COc3cccc4c(C(F)(F)F)cc(=O)oc34)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C31H36F3N3O8/c1-17-8-9-22-18(2)27(42-28-30(22)21(17)10-11-29(3,43-28)44-45-30)39-13-5-12-37-15-19(35-36-37)16-40-24-7-4-6-20-23(31(32,33)34)14-25(38)41-26(20)24/h4,6-7,14-15,17-18,21-22,27-28H,5,8-13,16H2,1-3H3/t17-,18-,21+,22+,27-,28-,29-,30-/m1/s1

Standard InChI Key:  UZTUYNRQURBJAM-KNHGQVMXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277843

   ---

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: 635.64

Molecular Weight (Monoisotopic): 635.2454

AlogP: 5.60

#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: 5.51

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: 0.97

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