ID: ALA4864551

Max Phase: Preclinical

Molecular Formula: C45H67NO9

Molecular Weight: 766.03

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)c4cccnc4)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/C45H67NO9/c1-25(9-8-20-50-39(49)28-10-7-19-46-24-28)31-13-14-34-38-35(23-37(48)44(31,34)6)42(4)17-15-30(21-29(42)22-36(38)47)51-40-27(3)33-12-11-26(2)32-16-18-43(5)53-41(52-40)45(32,33)55-54-43/h7,10,19,24-27,29-38,40-41,47-48H,8-9,11-18,20-23H2,1-6H3/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35+,36-,37+,38+,40+,41-,42+,43+,44-,45-/m1/s1

Standard InChI Key:  KKLKZVMYJGFWQG-RMLZPHKNSA-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: 766.03

Molecular Weight (Monoisotopic): 765.4816

AlogP: 7.85

#Rotatable Bonds: 8

Polar Surface Area: 125.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.24

CX LogP: 7.64

CX LogD: 7.64

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.12

Np Likeness Score: 2.52

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