(4-(4-((2,4-dinitrophenoxy)methyl)-3-nitrophenoxy)butyl)triphenylphosphonium

ID: ALA4551041

PubChem CID: 155555324

Max Phase: Preclinical

Molecular Formula: C35H31N3O8P+

Molecular Weight: 652.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(OCc2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C35H31N3O8P/c39-36(40)28-19-21-35(34(24-28)38(43)44)46-26-27-18-20-29(25-33(27)37(41)42)45-22-10-11-23-47(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-21,24-25H,10-11,22-23,26H2/q+1

Standard InChI Key:  NCZWCHMCOYYDFW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4551041

   ---

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: 652.62

Molecular Weight (Monoisotopic): 652.1843

AlogP: 7.14

#Rotatable Bonds: 15

Polar Surface Area: 147.88

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.24

CX LogD: 8.24

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.05

Np Likeness Score: -0.61

References

1. Childress ES, Alexopoulos SJ, Hoehn KL, Santos WL..  (2018)  Small Molecule Mitochondrial Uncouplers and Their Therapeutic Potential.,  61  (11): [PMID:29156129] [10.1021/acs.jmedchem.7b01182]

Source

Source(1):

• Scientific Literature