ID: ALA4850983

Max Phase: Preclinical

Molecular Formula: C41H65NO9

Molecular Weight: 715.97

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C41H65NO9/c1-22(8-14-34(44)42-21-35(45)46)28-12-13-31-27-10-9-25-19-26(15-17-38(25,4)32(27)20-33(43)40(28,31)6)47-36-24(3)30-11-7-23(2)29-16-18-39(5)49-37(48-36)41(29,30)51-50-39/h22-33,36-37,43H,7-21H2,1-6H3,(H,42,44)(H,45,46)/t22-,23-,24-,25-,26-,27+,28-,29+,30+,31+,32+,33+,36+,37-,38+,39+,40-,41-/m1/s1

Standard InChI Key:  LXCNKEAXRMGFEZ-JSRXEKJUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 715.97

Molecular Weight (Monoisotopic): 715.4659

AlogP: 6.83

#Rotatable Bonds: 8

Polar Surface Area: 132.78

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.77

CX Basic pKa:

CX LogP: 6.69

CX LogD: 3.41

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.18

Np Likeness Score: 2.70

References

1. Zou X, Liu C, Li C, Fu R, Xu W, Bian H, Dong X, Zhao X, Xu Z, Zhang J, Shen Z..  (2021)  Study on the structure-activity relationship of dihydroartemisinin derivatives: Discovery, synthesis, and biological evaluation of dihydroartemisinin-bile acid conjugates as potential anticancer agents.,  225  [PMID:34399390] [10.1016/j.ejmech.2021.113754]

Source

Source(1):

• Scientific Literature