NA

ID: ALA4858643

Chembl Id: CHEMBL4858643

PubChem CID: 164613639

Max Phase: Preclinical

Molecular Formula: C26H39NO7

Molecular Weight: 477.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](OCCOc2cc(O)cc(CN(C)C)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/C26H39NO7/c1-16-6-7-22-17(2)23(31-24-26(22)21(16)8-9-25(3,32-24)33-34-26)30-11-10-29-20-13-18(15-27(4)5)12-19(28)14-20/h12-14,16-17,21-24,28H,6-11,15H2,1-5H3/t16-,17-,21+,22+,23+,24-,25+,26-/m1/s1

Standard InChI Key:  ZQSPLNJKHYBPSJ-WZNRTMPSSA-N

Alternative Forms

1. Parent:

   

   ALA4858643

   ---

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

Calculated Properties

Molecular Weight: 477.60

Molecular Weight (Monoisotopic): 477.2727

AlogP: 4.06

#Rotatable Bonds: 7

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: 8.05

CX LogP: 4.55

CX LogD: 3.99

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: 2.09

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