5-(4-chlorophenyl)-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: ALA5277799

Chembl Id: CHEMBL5277799

Max Phase: Preclinical

Molecular Formula: C23H28ClN3O4

Molecular Weight: 445.95

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](n2nncc2-c2ccc(Cl)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C23H28ClN3O4/c1-13-4-9-18-14(2)20(27-19(12-25-26-27)15-5-7-16(24)8-6-15)28-21-23(18)17(13)10-11-22(3,29-21)30-31-23/h5-8,12-14,17-18,20-21H,4,9-11H2,1-3H3/t13-,14-,17+,18+,20-,21-,22-,23-/m1/s1

Standard InChI Key:  FUVSXAFUZXHQOT-DUFGVIJSSA-N

Alternative Forms

1. Parent:

   

   ALA5277799

   ---

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: 445.95

Molecular Weight (Monoisotopic): 445.1768

AlogP: 4.98

#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: 0.43

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: 1.45

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