5,8-Bis[(triphenylphosphonio)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine dichloride

ID: ALA2398196

PubChem CID: 71723601

Max Phase: Preclinical

Molecular Formula: C47H43Cl2NO2P2

Molecular Weight: 715.81

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cnc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2O1.[Cl-].[Cl-]

Standard InChI: InChI=1S/C47H43NO2P2.2ClH/c1-47(2)49-34-44-37(35-51(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-25-13-5-14-26-40)33-48-45(46(44)50-47)36-52(41-27-15-6-16-28-41,42-29-17-7-18-30-42)43-31-19-8-20-32-43;;/h3-33H,34-36H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key: VDRXGKUHDJUIMK-UHFFFAOYSA-L

Molfile:

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M  CHG  4   1  -1  15   1  35   1  54  -1
M  END

Associated Targets(non-human)

Proteus (150 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Klebsiella pneumoniae (43867 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus epidermidis (22802 Activities)

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Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 715.81	Molecular Weight (Monoisotopic): 715.2758	AlogP: 8.71	#Rotatable Bonds: 10
Polar Surface Area: 31.35	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.24	CX Basic pKa: 2.65	CX LogP: 9.52	CX LogD: 9.52
Aromatic Rings: 7	Heavy Atoms: 52	QED Weighted: 0.13	Np Likeness Score: 0.17

References

1. Pugachev MV, Shtyrlin NV, Sysoeva LP, Nikitina EV, Abdullin TI, Iksanova AG, Ilaeva AA, Musin RZ, Berdnikov EA, Shtyrlin YG.. (2013) Synthesis and antibacterial activity of novel phosphonium salts on the basis of pyridoxine., 21 (14): [PMID:23683836] [10.1016/j.bmc.2013.04.051]

5,8-Bis[(triphenylphosphonio)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine dichloride

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source