4-(p-tolyl)-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: ALA5281729

Chembl Id: CHEMBL5281729

Max Phase: Preclinical

Molecular Formula: C24H31N3O4

Molecular Weight: 425.53

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cn([C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@@H]3C)[C@@]46OO5)nn2)cc1

Standard InChI:  InChI=1S/C24H31N3O4/c1-14-5-8-17(9-6-14)20-13-27(26-25-20)21-16(3)19-10-7-15(2)18-11-12-23(4)29-22(28-21)24(18,19)31-30-23/h5-6,8-9,13,15-16,18-19,21-22H,7,10-12H2,1-4H3/t15-,16+,18+,19+,21+,22-,23-,24-/m1/s1

Standard InChI Key:  UHOZSDXXRUVYPX-GPWBCBAVSA-N

Alternative Forms

1. Parent:

   

   ALA5281729

   ---

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: 425.53

Molecular Weight (Monoisotopic): 425.2315

AlogP: 4.63

#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: 5.92

CX LogD: 5.92

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: 1.43

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