ID: ALA4863130

Max Phase: Preclinical

Molecular Formula: C41H67NO8

Molecular Weight: 701.99

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)CCCOC(=O)CN)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/C41H67NO8/c1-23(8-7-19-45-35(44)22-42)29-13-14-32-28-11-10-26-20-27(15-17-38(26,4)33(28)21-34(43)40(29,32)6)46-36-25(3)31-12-9-24(2)30-16-18-39(5)48-37(47-36)41(30,31)50-49-39/h23-34,36-37,43H,7-22,42H2,1-6H3/t23-,24-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34+,36+,37-,38+,39+,40-,41-/m1/s1

Standard InChI Key:  MVRFTNLGRXTOHZ-SHWMXOFRSA-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: 701.99

Molecular Weight (Monoisotopic): 701.4867

AlogP: 7.13

#Rotatable Bonds: 8

Polar Surface Area: 118.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 7.19

CX LogD: 7.02

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: 2.89

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