ID: ALA4868464

Max Phase: Preclinical

Molecular Formula: C41H69NO6

Molecular Weight: 672.00

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)CCCN(C)C)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/C41H69NO6/c1-24(10-9-21-42(7)8)30-15-16-33-29-13-12-27-22-28(17-19-38(27,4)34(29)23-35(43)40(30,33)6)44-36-26(3)32-14-11-25(2)31-18-20-39(5)46-37(45-36)41(31,32)48-47-39/h24-37,43H,9-23H2,1-8H3/t24-,25-,26-,27-,28-,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41-/m1/s1

Standard InChI Key:  JUXNKADVJUTCJO-JNFKLXJISA-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: 672.00

Molecular Weight (Monoisotopic): 671.5125

AlogP: 8.19

#Rotatable Bonds: 7

Polar Surface Area: 69.62

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.79

CX LogP: 8.38

CX LogD: 6.02

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.22

Np Likeness Score: 2.83

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