ID: ALA4872477

Max Phase: Preclinical

Molecular Formula: C39H65NO7

Molecular Weight: 659.95

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCN)CC[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C39H65NO7/c1-21(8-7-17-40)26-11-12-29-33-30(20-32(42)38(26,29)6)36(4)15-13-25(18-24(36)19-31(33)41)43-34-23(3)28-10-9-22(2)27-14-16-37(5)45-35(44-34)39(27,28)47-46-37/h21-35,41-42H,7-20,40H2,1-6H3/t21-,22-,23-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36+,37+,38-,39-/m1/s1

Standard InChI Key:  OFGDYLDHCYIYGR-RSSVWXAFSA-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: 659.95

Molecular Weight (Monoisotopic): 659.4761

AlogP: 6.56

#Rotatable Bonds: 6

Polar Surface Area: 112.63

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 6.26

CX LogD: 3.66

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: 3.21

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