5-(2-(trifluoromethyl)phenyl)-1-((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)-1H-1,2,3-triazole

ID: ALA5266596

Chembl Id: CHEMBL5266596

Max Phase: Preclinical

Molecular Formula: C24H28F3N3O4

Molecular Weight: 479.50

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](n2nncc2-c2ccccc2C(F)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C24H28F3N3O4/c1-13-8-9-17-14(2)20(31-21-23(17)16(13)10-11-22(3,32-21)33-34-23)30-19(12-28-29-30)15-6-4-5-7-18(15)24(25,26)27/h4-7,12-14,16-17,20-21H,8-11H2,1-3H3/t13-,14-,16+,17+,20-,21-,22-,23-/m1/s1

Standard InChI Key:  WUPOGFDUROAUAN-GZZNNRRPSA-N

Alternative Forms

1. Parent:

   

   ALA5266596

   ---

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: 479.50

Molecular Weight (Monoisotopic): 479.2032

AlogP: 5.34

#Rotatable Bonds: 2

Polar Surface Area: 67.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.33

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: 1.25

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