ID: ALA4866393

Max Phase: Preclinical

Molecular Formula: C22H31NO7

Molecular Weight: 421.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@@H](OCc2cc(O)cc(CO)n2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C22H31NO7/c1-12-4-5-18-13(2)19(26-11-15-9-16(25)8-14(10-24)23-15)27-20-22(18)17(12)6-7-21(3,28-20)29-30-22/h8-9,12-13,17-20,24H,4-7,10-11H2,1-3H3,(H,23,25)/t12-,13-,17+,18+,19+,20-,21+,22-/m1/s1

Standard InChI Key:  XHJPSCYZOQPQMT-ZYTQYOQBSA-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: 421.49

Molecular Weight (Monoisotopic): 421.2101

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 99.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa: 2.24

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: 2.77

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