NA

ID: ALA4855715

Chembl Id: CHEMBL4855715

PubChem CID: 164615193

Max Phase: Preclinical

Molecular Formula: C41H65NO10

Molecular Weight: 731.97

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)CCC(=O)NCC(=O)O)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/C41H65NO10/c1-21(8-12-33(45)42-20-34(46)47)26-10-11-29-35-30(19-32(44)40(26,29)6)38(4)15-13-25(17-24(38)18-31(35)43)48-36-23(3)28-9-7-22(2)27-14-16-39(5)50-37(49-36)41(27,28)52-51-39/h21-32,35-37,43-44H,7-20H2,1-6H3,(H,42,45)(H,46,47)/t21-,22-,23-,24+,25-,26-,27+,28+,29+,30+,31-,32+,35+,36+,37-,38+,39+,40-,41-/m1/s1

Standard InChI Key:  HNLFJZOKJITPQP-YCBIFODISA-N

Alternative Forms

1. Parent:

   

   ALA4855715

   ---

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: 731.97

Molecular Weight (Monoisotopic): 731.4608

AlogP: 5.80

#Rotatable Bonds: 8

Polar Surface Area: 153.01

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.77

CX Basic pKa: ┄

CX LogP: 5.38

CX LogD: 2.10

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: 2.75

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