ID: ALA4863209

Max Phase: Preclinical

Molecular Formula: C23H32O7

Molecular Weight: 420.50

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@@H](OCc2cc(O)cc(CO)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/C23H32O7/c1-13-4-5-19-14(2)20(26-12-16-8-15(11-24)9-17(25)10-16)27-21-23(19)18(13)6-7-22(3,28-21)29-30-23/h8-10,13-14,18-21,24-25H,4-7,11-12H2,1-3H3/t13-,14-,18+,19+,20+,21-,22+,23-/m1/s1

Standard InChI Key:  VPRKPDBIWCDMHO-FHSPECKKSA-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: 420.50

Molecular Weight (Monoisotopic): 420.2148

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 86.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.22

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: 2.98

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