ID: ALA4875175

Max Phase: Preclinical

Molecular Formula: C39H65NO6

Molecular Weight: 643.95

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCN)CC[C@@H]43)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/C39H65NO6/c1-22(8-7-19-40)28-13-14-31-27-11-10-25-20-26(15-17-36(25,4)32(27)21-33(41)38(28,31)6)42-34-24(3)30-12-9-23(2)29-16-18-37(5)44-35(43-34)39(29,30)46-45-37/h22-35,41H,7-21,40H2,1-6H3/t22-,23-,24-,25-,26-,27+,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-/m1/s1

Standard InChI Key:  DZIPXFAXZMESMA-DMMGNEKFSA-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: 643.95

Molecular Weight (Monoisotopic): 643.4812

AlogP: 7.58

#Rotatable Bonds: 6

Polar Surface Area: 92.40

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 7.57

CX LogD: 4.96

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: 3.17

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