ID: ALA4857464

Max Phase: Preclinical

Molecular Formula: C24H33NO7

Molecular Weight: 447.53

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@@H](Oc2cc(O)cc(C(=O)N(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/C24H33NO7/c1-13-6-7-19-14(2)21(28-17-11-15(10-16(26)12-17)20(27)25(4)5)29-22-24(19)18(13)8-9-23(3,30-22)31-32-24/h10-14,18-19,21-22,26H,6-9H2,1-5H3/t13-,14-,18+,19+,21+,22-,23+,24-/m1/s1

Standard InChI Key:  UGIYYPAMBKJTEY-WHQVFYJBSA-N

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

Properties

Molecular Weight: 447.53

Molecular Weight (Monoisotopic): 447.2257

AlogP: 3.68

#Rotatable Bonds: 3

Polar Surface Area: 86.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 4.17

CX LogD: 4.15

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: 2.30

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