4-(3-chlorophenyl)-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: ALA5288134

Chembl Id: CHEMBL5288134

Max Phase: Preclinical

Molecular Formula: C23H28ClN3O4

Molecular Weight: 445.95

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@@H](n2cc(-c3cccc(Cl)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/C23H28ClN3O4/c1-13-7-8-18-14(2)20(27-12-19(25-26-27)15-5-4-6-16(24)11-15)28-21-23(18)17(13)9-10-22(3,29-21)30-31-23/h4-6,11-14,17-18,20-21H,7-10H2,1-3H3/t13-,14+,17+,18+,20+,21-,22-,23-/m1/s1

Standard InChI Key:  VIMUGEAEQQPVAH-GEICPYOASA-N

Alternative Forms

1. Parent:

   

   ALA5288134

   ---

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:

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

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