ID: ALA4786667

Max Phase: Preclinical

Molecular Formula: C42H52BrO8P

Molecular Weight: 715.84

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@H](OC(=O)CCC(=O)OCCCCC[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/C42H52O8P.BrH/c1-30-22-23-36-31(2)39(47-40-42(36)35(30)26-27-41(3,48-40)49-50-42)46-38(44)25-24-37(43)45-28-14-7-15-29-51(32-16-8-4-9-17-32,33-18-10-5-11-19-33)34-20-12-6-13-21-34;/h4-6,8-13,16-21,30-31,35-36,39-40H,7,14-15,22-29H2,1-3H3;1H/q+1;/p-1/t30-,31-,35+,36+,39-,40-,41-,42-;/m1./s1

Standard InChI Key:  RMEQVOGREOPAHS-MZUPHQKWSA-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: 715.84

Molecular Weight (Monoisotopic): 715.3394

AlogP: 7.23

#Rotatable Bonds: 13

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.73

CX LogD: 8.73

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: 1.65

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