5,6,8-Tris[(triphenylphosphonio)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine trichloride

ID: ALA2398200

PubChem CID: 71723740

Max Phase: Preclinical

Molecular Formula: C66H59Cl3NO2P3

Molecular Weight: 991.12

Molecule Type: Unknown

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)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2O1.[Cl-].[Cl-].[Cl-]

Standard InChI: InChI=1S/C66H59NO2P3.3ClH/c1-66(2)68-48-61-62(49-70(52-30-12-3-13-31-52,53-32-14-4-15-33-53)54-34-16-5-17-35-54)63(50-71(55-36-18-6-19-37-55,56-38-20-7-21-39-56)57-40-22-8-23-41-57)67-64(65(61)69-66)51-72(58-42-24-9-25-43-58,59-44-26-10-27-45-59)60-46-28-11-29-47-60;;;/h3-47H,48-51H2,1-2H3;3*1H/q+3;;;/p-3

Standard InChI Key: XQSYGNNMMXGMMQ-UHFFFAOYSA-K

Molfile:

     RDKit          2D

 75 82  0  0  0  0  0  0  0  0999 V2000
   22.3835  -20.2451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.6890  -24.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1937  -24.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9265  -23.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1505  -23.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6458  -23.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171  -24.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2032  -22.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4703  -23.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9656  -24.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4313  -22.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1534  -23.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9792  -24.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9888  -26.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6678  -26.7031    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2986  -27.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0202  -26.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6510  -27.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5603  -28.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8387  -28.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2078  -27.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2393  -27.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5896  -28.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1570  -28.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3740  -28.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0196  -27.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4522  -27.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1725  -26.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9053  -25.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4101  -24.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1820  -24.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4533  -25.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9485  -26.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3876  -23.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8769  -24.6163    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1980  -24.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5190  -24.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8360  -24.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8360  -23.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5190  -23.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1980  -23.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5600  -25.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2389  -24.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9179  -25.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9179  -25.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2389  -26.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5600  -25.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4848  -25.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8769  -25.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4848  -26.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7005  -26.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3083  -25.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7005  -25.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9317  -21.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6404  -21.1460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2483  -21.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4723  -21.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2051  -22.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7098  -23.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4859  -23.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7530  -22.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9615  -20.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2784  -21.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5995  -20.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5995  -19.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2784  -19.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9615  -19.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0326  -20.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6404  -19.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0326  -19.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8169  -19.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2132  -19.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8169  -20.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6043  -26.0096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.0132  -24.8568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  3 10  1  0
  4 11  1  0
  9 12  1  0
  9 13  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 15 16  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 15 22  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 15 28  1  0
 14 15  1  0
  2 14  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 35 36  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 42 47  2  0
 35 42  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 48 53  2  0
 35 48  1  0
 34 35  1  0
  6 34  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 56 61  2  0
 55 56  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 62 67  2  0
 55 62  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 68 73  2  0
 55 68  1  0
 54 55  1  0
  5 54  1  0
M  CHG  6   1  -1  15   1  35   1  55   1  74  -1  75  -1
M  END

Associated Targets(non-human)

Proteus (150 Activities)

Explore this target

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

Klebsiella pneumoniae (43867 Activities)

Explore this target

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

Staphylococcus epidermidis (22802 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

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

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: 991.12	Molecular Weight (Monoisotopic): 990.3742	AlogP: 12.21	#Rotatable Bonds: 15
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: 9.81	CX Basic pKa: 1.12	CX LogP: 13.77	CX LogD: 13.77
Aromatic Rings: 10	Heavy Atoms: 72	QED Weighted: 0.10	Np Likeness Score: 0.15

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]

5,6,8-Tris[(triphenylphosphonio)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine trichloride

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source