(10-(2-(3,4-dihydroxyphenyl)acetamide)decyl)triphenylphosphonium methanesulfonate

ID: ALA4513472

PubChem CID: 155538921

Max Phase: Preclinical

Molecular Formula: C37H46NO6PS

Molecular Weight: 568.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)[O-].O=C(Cc1ccc(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C36H42NO3P.CH4O3S/c38-34-25-24-30(28-35(34)39)29-36(40)37-26-16-5-3-1-2-4-6-17-27-41(31-18-10-7-11-19-31,32-20-12-8-13-21-32)33-22-14-9-15-23-33;1-5(2,3)4/h7-15,18-25,28H,1-6,16-17,26-27,29H2,(H2-,37,38,39,40);1H3,(H,2,3,4)

Standard InChI Key:  BTOGKODBGNLZOT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  2  1  2  0
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 42 43  1  0
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 44 45  1  0
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M  CHG  2   5  -1  28   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: 568.72

Molecular Weight (Monoisotopic): 568.2975

AlogP: 6.87

#Rotatable Bonds: 16

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.27

CX Basic pKa: ┄

CX LogP: 8.12

CX LogD: 8.12

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.08

Np Likeness Score: 0.00

References

1. Benfeito S, Oliveira C, Fernandes C, Cagide F, Teixeira J, Amorim R, Garrido J, Martins C, Sarmento B, Silva R, Remião F, Uriarte E, Oliveira PJ, Borges F..  (2019)  Fine-tuning the neuroprotective and blood-brain barrier permeability profile of multi-target agents designed to prevent progressive mitochondrial dysfunction.,  167  [PMID:30784884] [10.1016/j.ejmech.2019.01.055]

Source

Source(1):

• Scientific Literature