{5-[2-Hydroxy-3-(3beta-hydroxylup-20(29)-en-28-yloxy)propyloxy]-5-oxopentyl}triphenylphosphonium bromide

ID: ALA5279289

Max Phase: Preclinical

Molecular Formula: C56H78BrO5P

Molecular Weight: 862.21

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(COCC(O)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/C56H78O5P.BrH/c1-40(2)45-28-33-56(35-34-54(6)46(51(45)56)26-27-48-53(5)31-30-49(58)52(3,4)47(53)29-32-55(48,54)7)39-60-37-41(57)38-61-50(59)25-17-18-36-62(42-19-11-8-12-20-42,43-21-13-9-14-22-43)44-23-15-10-16-24-44;/h8-16,19-24,41,45-49,51,57-58H,1,17-18,25-39H2,2-7H3;1H/q+1;/p-1/t41?,45-,46+,47-,48+,49-,51+,53-,54+,55+,56+;/m0./s1

Standard InChI Key: KFHYSMGJXBTWHM-HJZPKLIKSA-M

Molfile:

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M  CHG  2  48   1  67  -1
M  END

Associated Targets(Human)

M-HeLa (156 Activities)

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MCF7 (126967 Activities)

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HuTu80 (255 Activities)

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PANC-1 (6144 Activities)

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A549 (127892 Activities)

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PC-3 (62116 Activities)

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T98G (1524 Activities)

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HepG2 (196354 Activities)

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SK-OV-3 (52876 Activities)

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DU-145 (51482 Activities)

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WI-38 (2654 Activities)

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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: 862.21	Molecular Weight (Monoisotopic): 861.5581	AlogP: 11.09	#Rotatable Bonds: 15
Polar Surface Area: 75.99	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.66	CX Basic pKa: ┄	CX LogP: 11.23	CX LogD: 11.23
Aromatic Rings: 3	Heavy Atoms: 62	QED Weighted: 0.07	Np Likeness Score: 1.76

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]

{5-[2-Hydroxy-3-(3beta-hydroxylup-20(29)-en-28-yloxy)propyloxy]-5-oxopentyl}triphenylphosphonium bromide

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source