NA

ID: ALA4875781

Chembl Id: CHEMBL4875781

PubChem CID: 164626159

Max Phase: Preclinical

Molecular Formula: C24H32O8

Molecular Weight: 448.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](OCc2cc(CO)cc(C(=O)O)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/C24H32O8/c1-13-4-5-19-14(2)21(28-12-16-8-15(11-25)9-17(10-16)20(26)27)29-22-24(19)18(13)6-7-23(3,30-22)31-32-24/h8-10,13-14,18-19,21-22,25H,4-7,11-12H2,1-3H3,(H,26,27)/t13-,14-,18+,19+,21+,22-,23+,24-/m1/s1

Standard InChI Key:  DJPBBNSTEJGHDC-WHQVFYJBSA-N

Alternative Forms

1. Parent:

   

   ALA4875781

   ---

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: 448.51

Molecular Weight (Monoisotopic): 448.2097

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 103.68

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.96

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: 0.92

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: 2.63

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