ID: ALA4783406

Max Phase: Preclinical

Molecular Formula: C38H46BrO6P

Molecular Weight: 629.75

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@H](OC(=O)CCCC[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/C38H46O6P.BrH/c1-27-22-23-33-28(2)35(41-36-38(33)32(27)24-25-37(3,42-36)43-44-38)40-34(39)21-13-14-26-45(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31;/h4-12,15-20,27-28,32-33,35-36H,13-14,21-26H2,1-3H3;1H/q+1;/p-1/t27-,28-,32+,33+,35-,36-,37-,38-;/m1./s1

Standard InChI Key:  CYKIUKPIEKBVHW-RPWDGBRUSA-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: 629.75

Molecular Weight (Monoisotopic): 629.3027

AlogP: 6.90

#Rotatable Bonds: 9

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: 8.58

CX LogD: 8.58

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: 1.88

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