ID: ALA4860959

Max Phase: Preclinical

Molecular Formula: C41H67NO9

Molecular Weight: 717.99

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCOC(=O)CN)CC[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C41H67NO9/c1-22(8-7-17-46-34(45)21-42)27-11-12-30-35-31(20-33(44)40(27,30)6)38(4)15-13-26(18-25(38)19-32(35)43)47-36-24(3)29-10-9-23(2)28-14-16-39(5)49-37(48-36)41(28,29)51-50-39/h22-33,35-37,43-44H,7-21,42H2,1-6H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,35+,36+,37-,38+,39+,40-,41-/m1/s1

Standard InChI Key:  RBHDKHHLDMIBCO-LFTULLQUSA-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: 717.99

Molecular Weight (Monoisotopic): 717.4816

AlogP: 6.10

#Rotatable Bonds: 8

Polar Surface Area: 138.93

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 5.88

CX LogD: 5.71

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: 2.94

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