ID: ALA4850265

Max Phase: Preclinical

Molecular Formula: C45H67NO8

Molecular Weight: 750.03

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)c5cccnc5)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/C45H67NO8/c1-26(9-8-22-49-39(48)29-10-7-21-46-25-29)33-15-16-36-32-13-12-30-23-31(17-19-42(30,4)37(32)24-38(47)44(33,36)6)50-40-28(3)35-14-11-27(2)34-18-20-43(5)52-41(51-40)45(34,35)54-53-43/h7,10,21,25-28,30-38,40-41,47H,8-9,11-20,22-24H2,1-6H3/t26-,27-,28-,30-,31-,32+,33-,34+,35+,36+,37+,38+,40+,41-,42+,43+,44-,45-/m1/s1

Standard InChI Key:  ULXZKVBQDUCXAR-HNBKBIPZSA-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: 750.03

Molecular Weight (Monoisotopic): 749.4867

AlogP: 8.88

#Rotatable Bonds: 8

Polar Surface Area: 105.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.24

CX LogP: 8.95

CX LogD: 8.95

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.12

Np Likeness Score: 2.48

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