ID: ALA4787248

Max Phase: Preclinical

Molecular Formula: C36H42BrO6P

Molecular Weight: 601.70

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@H](OC(=O)CC[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/C36H42O6P.BrH/c1-25-19-20-31-26(2)33(39-34-36(31)30(25)21-23-35(3,40-34)41-42-36)38-32(37)22-24-43(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-18,25-26,30-31,33-34H,19-24H2,1-3H3;1H/q+1;/p-1/t25-,26-,30+,31+,33-,34-,35-,36-;/m1./s1

Standard InChI Key:  OAWLOLVZJKVYOM-BKUKGOFHSA-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: 601.70

Molecular Weight (Monoisotopic): 601.2714

AlogP: 6.12

#Rotatable Bonds: 7

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: 7.85

CX LogD: 7.85

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: 1.91

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