5-(4-methoxyphenyl)-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: ALA5290596

Chembl Id: CHEMBL5290596

Max Phase: Preclinical

Molecular Formula: C24H31N3O5

Molecular Weight: 441.53

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnnn2[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1

Standard InChI:  InChI=1S/C24H31N3O5/c1-14-5-10-19-15(2)21(27-20(13-25-26-27)16-6-8-17(28-4)9-7-16)29-22-24(19)18(14)11-12-23(3,30-22)31-32-24/h6-9,13-15,18-19,21-22H,5,10-12H2,1-4H3/t14-,15-,18+,19+,21-,22-,23-,24-/m1/s1

Standard InChI Key:  RFXGBPFKWXSAMB-SDIPRESRSA-N

Alternative Forms

1. Parent:

   

   ALA5290596

   ---

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: 441.53

Molecular Weight (Monoisotopic): 441.2264

AlogP: 4.33

#Rotatable Bonds: 3

Polar Surface Area: 76.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.46

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: 1.57

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