NA

ID: ALA4743196

PubChem CID: 162646584

Max Phase: Preclinical

Molecular Formula: C37H44BrO6P

Molecular Weight: 615.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](OC(=O)CCC[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/C37H44O6P.BrH/c1-26-21-22-32-27(2)34(40-35-37(32)31(26)23-24-36(3,41-35)42-43-37)39-33(38)20-13-25-44(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30;/h4-12,14-19,26-27,31-32,34-35H,13,20-25H2,1-3H3;1H/q+1;/p-1/t26-,27-,31+,32+,34-,35-,36-,37-;/m1./s1

Standard InChI Key:  YCDWRAPLTXXVDQ-XVPDRDOJSA-M

Molfile:  

     RDKit          2D

 48 53  0  0  0  0  0  0  0  0999 V2000
   26.9980  -12.9530    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   32.4051  -11.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9764  -11.8277    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1087  -12.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1071  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6899  -10.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1943  -13.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6082  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7770  -13.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8215  -10.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  2  1  0
  5  3  1  0
  6 11  1  0
  2  7  1  6
  8  3  1  0
  9  2  1  0
 10 12  1  6
 11  4  1  0
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 13  4  1  0
 14  9  1  0
  6 15  1  6
 16  9  1  0
 17 16  1  0
 18 14  1  0
 19 10  1  0
 16 20  1  6
  3 21  1  1
  4 22  1  6
  9 23  1  6
 13 17  1  0
 18 10  1  0
  8 10  1  0
  5  6  1  0
 33 24  2  0
 29 37  1  0
 45 46  1  0
 35 25  1  0
 47 32  1  0
 46 39  2  0
 32 25  1  0
 36 44  2  0
 15 41  1  0
 30 47  2  0
 25 36  1  0
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 24 31  1  0
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 28 35  1  0
 25 33  1  0
 26 27  1  0
 32 26  2  0
 11 48  1  1
M  CHG  2   1  -1  25   1
M  END

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

Calculated Properties

Molecular Weight: 615.73

Molecular Weight (Monoisotopic): 615.2870

AlogP: 6.51

#Rotatable Bonds: 8

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.13

CX LogD: 8.13

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: 1.93

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