ID: ALA4752029

Max Phase: Preclinical

Molecular Formula: C40H48BrO8P

Molecular Weight: 687.79

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@H](OC(=O)CCC(=O)OCCC[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/C40H48O8P.BrH/c1-28-20-21-34-29(2)37(45-38-40(34)33(28)24-25-39(3,46-38)47-48-40)44-36(42)23-22-35(41)43-26-13-27-49(30-14-7-4-8-15-30,31-16-9-5-10-17-31)32-18-11-6-12-19-32;/h4-12,14-19,28-29,33-34,37-38H,13,20-27H2,1-3H3;1H/q+1;/p-1/t28-,29-,33+,34+,37-,38-,39-,40-;/m1./s1

Standard InChI Key:  DOBDEPXEQIAGNC-KJEQNODXSA-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: 687.79

Molecular Weight (Monoisotopic): 687.3081

AlogP: 6.45

#Rotatable Bonds: 11

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: 7.77

CX LogD: 7.77

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: 1.70

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