Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: NRJAVPSFFCBXDT-HUESYALOSA-O
InChI: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1
IUPAC Name: [(2R)-2,3-bis(octadecanoyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

References

General References

Not Available

External Links

PubChem Compound: 94191
PubChem Substance: 46507572
ChemSpider: 85005
ZINC: ZINC000085433138

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.96e-05 mg/mL	ALOGPS
logP	5.83	ALOGPS
logP	9.89	Chemaxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	Chemaxon
pKa (Strongest Basic)	-6.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	108.36 Å²	Chemaxon
Rotatable Bond Count	44	Chemaxon
Refractivity	235.39 m³·mol^-1	Chemaxon
Polarizability	99.59 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.9987
Blood Brain Barrier	+	0.8138
Caco-2 permeable	-	0.5641
P-glycoprotein substrate	Substrate	0.5745
P-glycoprotein inhibitor I	Non-inhibitor	0.7684
P-glycoprotein inhibitor II	Non-inhibitor	0.865
Renal organic cation transporter	Non-inhibitor	0.8615
CYP450 2C9 substrate	Non-substrate	0.8669
CYP450 2D6 substrate	Non-substrate	0.8109
CYP450 3A4 substrate	Substrate	0.5431
CYP450 1A2 substrate	Non-inhibitor	0.8627
CYP450 2C9 inhibitor	Non-inhibitor	0.8465
CYP450 2D6 inhibitor	Non-inhibitor	0.9034
CYP450 2C19 inhibitor	Non-inhibitor	0.7696
CYP450 3A4 inhibitor	Non-inhibitor	0.7883
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9721
Ames test	Non AMES toxic	0.6888
Carcinogenicity	Non-carcinogens	0.531
Biodegradation	Ready biodegradable	0.9011
Rat acute toxicity	2.8353 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.685
hERG inhibition (predictor II)	Non-inhibitor	0.6136

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Not Available

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	290.01364	predicted	DeepCCS 1.0 (2019)
[M+H]+	291.90906	predicted	DeepCCS 1.0 (2019)
[M+Na]+	299.03696	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. ADP/ATP translocase 1

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: ADP:ATP antiporter that mediates import of ADP into the mitochondrial matrix for ATP synthesis, and export of ATP out to fuel the cell (PubMed:21586654, PubMed:27693233). Cycles between the cytoplasmic-open state (c-state) and the matrix-open state (m-state): operates by the alternating access mechanism with a single substrate-binding site intermittently exposed to either the cytosolic (c-state) or matrix (m-state) side of the inner mitochondrial membrane (By similarity). In addition to its ADP:ATP antiporter activity, also involved in mitochondrial uncoupling and mitochondrial permeability transition pore (mPTP) activity (PubMed:31883789). Plays a role in mitochondrial uncoupling by acting as a proton transporter: proton transport uncouples the proton flows via the electron transport chain and ATP synthase to reduce the efficiency of ATP production and cause mitochondrial thermogenesis (By similarity). Proton transporter activity is inhibited by ADP:ATP antiporter activity, suggesting that SLC25A4/ANT1 acts as a master regulator of mitochondrial energy output by maintaining a delicate balance between ATP production (ADP:ATP antiporter activity) and thermogenesis (proton transporter activity) (By similarity). Proton transporter activity requires free fatty acids as cofactor, but does not transport it (By similarity). Also plays a key role in mPTP opening, a non-specific pore that enables free passage of the mitochondrial membranes to solutes of up to 1.5 kDa, and which contributes to cell death (PubMed:31883789). It is however unclear if SLC25A4/ANT1 constitutes a pore-forming component of mPTP or regulates it (By similarity). Acts as a regulator of mitophagy independently of ADP:ATP antiporter activity: promotes mitophagy via interaction with TIMM44, leading to inhibit the presequence translocase TIMM23, thereby promoting stabilization of PINK1 (By similarity)
Specific Function: Adenine transmembrane transporter activity
Gene Name: SLC25A4
Uniprot ID: P12235
Uniprot Name: ADP/ATP translocase 1
Molecular Weight: 33064.265 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Details2. Bactericidal permeability-increasing protein

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: The cytotoxic action of BPI is limited to many species of Gram-negative bacteria; this specificity may be explained by a strong affinity of the very basic N-terminal half for the negatively charged lipopolysaccharides that are unique to the Gram-negative bacterial outer envelope. Has antibacterial activity against the Gram-negative bacterium P.aeruginosa, this activity is inhibited by LPS from P.aeruginosa
Specific Function: Lipopolysaccharide binding
Gene Name: BPI
Uniprot ID: P17213
Uniprot Name: Bactericidal permeability-increasing protein
Molecular Weight: 53899.3 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22

Di-Stearoyl-3-Sn-Phosphatidylcholine

Identification

Structure for Di-Stearoyl-3-Sn-Phosphatidylcholine (DB04178)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References