ID: ALA4745157

Max Phase: Preclinical

Molecular Formula: C39H48BrO6P

Molecular Weight: 643.78

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@H](OC(=O)CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[Br-]

Standard InChI:  InChI=1S/C39H48O6P.BrH/c1-28-23-24-34-29(2)36(42-37-39(34)33(28)25-26-38(3,43-37)44-45-39)41-35(40)22-14-7-15-27-46(30-16-8-4-9-17-30,31-18-10-5-11-19-31)32-20-12-6-13-21-32;/h4-6,8-13,16-21,28-29,33-34,36-37H,7,14-15,22-27H2,1-3H3;1H/q+1;/p-1/t28-,29-,33+,34+,36-,37-,38-,39-;/m1./s1

Standard InChI Key:  NIUVQAJSVZSAAH-FRVRGZNTSA-M

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: 643.78

Molecular Weight (Monoisotopic): 643.3183

AlogP: 7.29

#Rotatable Bonds: 10

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.02

CX LogD: 9.02

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: 1.87

References

1. Xu C,Xiao L,Zhang X,Zhuang T,Mu L,Yang X.  (2021)  Synthesis and biological activities of novel mitochondria-targeted artemisinin ester derivatives.,  39  [PMID:33691167] [10.1016/j.bmcl.2021.127912]

Source

Source(1):

• Scientific Literature