NA

ID: ALA4847431

Chembl Id: CHEMBL4847431

PubChem CID: 164613795

Max Phase: Preclinical

Molecular Formula: C24H35NO6

Molecular Weight: 433.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](Oc2cc(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/C24H35NO6/c1-14-6-7-20-15(2)21(27-18-11-16(13-25(4)5)10-17(26)12-18)28-22-24(20)19(14)8-9-23(3,29-22)30-31-24/h10-12,14-15,19-22,26H,6-9,13H2,1-5H3/t14-,15-,19+,20+,21+,22-,23+,24-/m1/s1

Standard InChI Key:  FYPJCJOCMVPOOE-DFAHMUSMSA-N

Alternative Forms

1. Parent:

   

   ALA4847431

   ---

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: 433.55

Molecular Weight (Monoisotopic): 433.2464

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 8.03

CX LogP: 4.59

CX LogD: 4.06

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.72

Np Likeness Score: 2.55

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