4-(3,5-difluorophenyl)-1-((3R,5aS,6R,8aS,9S,10S,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: ALA5276511

Chembl Id: CHEMBL5276511

Max Phase: Preclinical

Molecular Formula: C23H27F2N3O4

Molecular Weight: 447.48

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)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/C23H27F2N3O4/c1-12-4-5-18-13(2)20(28-11-19(26-27-28)14-8-15(24)10-16(25)9-14)29-21-23(18)17(12)6-7-22(3,30-21)31-32-23/h8-13,17-18,20-21H,4-7H2,1-3H3/t12-,13+,17+,18+,20+,21-,22-,23-/m1/s1

Standard InChI Key:  LOFWJVGOAIKYHU-FUSOCDQNSA-N

Alternative Forms

1. Parent:

   

   ALA5276511

   ---

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: 447.48

Molecular Weight (Monoisotopic): 447.1970

AlogP: 4.60

#Rotatable Bonds: 2

Polar Surface Area: 67.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: 1.27

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