NA

ID: ALA4848341

Chembl Id: CHEMBL4848341

PubChem CID: 164611585

Max Phase: Preclinical

Molecular Formula: C41H69NO7

Molecular Weight: 688.00

Molecule Type: Unknown

Names and Identifiers

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)CCCN(C)C)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/C41H69NO7/c1-23(10-9-19-42(7)8)28-13-14-31-35-32(22-34(44)40(28,31)6)38(4)17-15-27(20-26(38)21-33(35)43)45-36-25(3)30-12-11-24(2)29-16-18-39(5)47-37(46-36)41(29,30)49-48-39/h23-37,43-44H,9-22H2,1-8H3/t23-,24-,25-,26+,27-,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,40-,41-/m1/s1

Standard InChI Key:  ZYNPYOMTWOAYSU-OVKZIDNRSA-N

Alternative Forms

1. Parent:

   

   ALA4848341

   ---

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: 688.00

Molecular Weight (Monoisotopic): 687.5074

AlogP: 7.16

#Rotatable Bonds: 7

Polar Surface Area: 89.85

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 7.07

CX LogD: 4.72

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.22

Np Likeness Score: 2.88

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