(((3-((octadeca-9,12-dienoyl)oxy)propane-1,2-diyl)bis(oxy))bis(5-oxopentane-5,1-diyl))bis(triphenylphosphonium)dibromide

ID: ALA5279895

Max Phase: Preclinical

Molecular Formula: C78H114BrO9P

Molecular Weight: 1226.74

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Br-]

Standard InChI: InChI=1S/C78H114O9P.BrH/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-41-69(80)84-56-60(57-85-70(81)42-33-34-55-88(61-35-26-23-27-36-61,62-37-28-24-29-38-62)63-39-30-25-31-40-63)87-72(83)46-45-71(82)86-58-78-52-47-64(59(2)3)73(78)65-43-44-67-75(6)50-49-68(79)74(4,5)66(75)48-51-77(67,8)76(65,7)53-54-78;/h16-17,23-31,35-40,60,64-68,73,79H,2,9-15,18-22,32-34,41-58H2,1,3-8H3;1H/q+1;/p-1/b17-16-;/t60?,64-,65+,66-,67+,68-,73+,75-,76+,77+,78+;/m0./s1

Standard InChI Key: NXMOMYUADRXZIB-NQZOKFLLSA-M

Molfile:

     RDKit          2D

 93 99  0  0  0  0  0  0  0  0999 V2000
    6.5536   -3.4850    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9475   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9475   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6656   -4.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6476   -5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193   -5.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5193   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -3.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170   -2.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   -2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   -4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868   -3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8902   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -3.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -3.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -2.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -1.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727    5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051    5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5212    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2373    5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  1
  7 12  1  0
  7 13  1  0
  6 14  1  0
 14 15  1  0
 15  3  1  0
  6 16  1  6
  5 17  1  1
  4 18  1  6
 19  4  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  6
 25 24  2  0
 26 24  1  0
 27 23  1  0
 28 27  1  0
 28 29  1  0
 29 22  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 29 32  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 49 48  2  0
 50 49  1  0
 51 50  2  0
 52 51  1  0
 53 52  2  0
 48 53  1  0
 47 54  1  0
 55 54  2  0
 56 55  1  0
 57 56  2  0
 58 57  1  0
 59 58  2  0
 54 59  1  0
 47 60  1  0
 61 60  2  0
 62 61  1  0
 63 62  2  0
 64 63  1  0
 65 64  2  0
 60 65  1  0
 42 66  2  0
 39 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  2  0
 37 72  2  0
 34 73  2  0
 22 74  1  6
 21 75  1  1
  3 76  1  1
  2 77  1  6
 70 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
M  CHG  2   1  -1  47   1
M  END

Associated Targets(Human)

M-HeLa (156 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

HuTu80 (255 Activities)

Explore this target

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

PANC-1 (6144 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

PC-3 (62116 Activities)

Explore this target

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

T98G (1524 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

SK-OV-3 (52876 Activities)

Explore this target

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

DU-145 (51482 Activities)

Explore this target

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

WI-38 (2654 Activities)

Explore this target

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

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

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

Bacillus cereus (7522 Activities)

Explore this target

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

Enterococcus faecalis (29875 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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1226.74	Molecular Weight (Monoisotopic): 1225.8195	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Tsepaeva OV, Nemtarev AV, Pashirova TN, Khokhlachev MV, Lyubina AP, Amerkhanova SK, Voloshina AD, Mironov VF.. (2023) Novel triphenylphosphonium amphiphilic conjugates of glycerolipid type: synthesis, cytotoxic and antibacterial activity, and targeted cancer cell delivery., 14 (3): [PMID:36970146] [10.1039/d2md00363e]

(((3-((octadeca-9,12-dienoyl)oxy)propane-1,2-diyl)bis(oxy))bis(5-oxopentane-5,1-diyl))bis(triphenylphosphonium)dibromide

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source