S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE

Identification

Generic Name
S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE
DrugBank Accession Number
DB08405
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 454.518
Monoisotopic: 454.190258686
Chemical Formula
C18H35N2O7PS
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcyl carrier proteinNot AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Medicalerrors
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Fatty acyl thioesters / N-acyl amines / Monosaccharides / Thioesters / Secondary carboxylic acid amides / Secondary alcohols / Carbothioic S-esters / Sulfenyl compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Alcohol / Aliphatic acyclic compound / Beta amino acid or derivatives / Carbonyl group / Carbothioic s-ester / Carboxamide group / Fatty acyl / Fatty acyl thioester / Fatty amide / Hydrocarbon derivative
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IPSBILXXAVXCDA-INIZCTEOSA-N
InChI
InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
IUPAC Name
[(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphinic acid
SMILES
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCC)C(C)(C)CO[P@]([H])(O)=O

References

General References
Not Available
PubChem Compound
46937148
PubChem Substance
99444876
ChemSpider
25057801
ZINC
ZINC000053683133
PDBe Ligand
PM5
PDB Entries
2fad

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0584 mg/mLALOGPS
logP1.4ALOGPS
logP0.23ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.18ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.03 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity112 m3·mol-1ChemAxon
Polarizability47.9 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5521
Blood Brain Barrier-0.5579
Caco-2 permeable-0.6474
P-glycoprotein substrateSubstrate0.607
P-glycoprotein inhibitor IInhibitor0.5255
P-glycoprotein inhibitor IINon-inhibitor0.861
Renal organic cation transporterNon-inhibitor0.9649
CYP450 2C9 substrateNon-substrate0.7749
CYP450 2D6 substrateNon-substrate0.7863
CYP450 3A4 substrateNon-substrate0.5275
CYP450 1A2 substrateNon-inhibitor0.7871
CYP450 2C9 inhibitorNon-inhibitor0.7831
CYP450 2D6 inhibitorNon-inhibitor0.8718
CYP450 2C19 inhibitorNon-inhibitor0.6102
CYP450 3A4 inhibitorInhibitor0.5599
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8953
Ames testNon AMES toxic0.6771
CarcinogenicityNon-carcinogens0.672
BiodegradationNot ready biodegradable0.9192
Rat acute toxicity2.6393 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9867
hERG inhibition (predictor II)Non-inhibitor0.7399
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Carrier of the growing fatty acid chain in fatty acid biosynthesis.
Specific Function
Acp phosphopantetheine attachment site binding involved in fatty acid biosynthetic process
Gene Name
acpP
Uniprot ID
P0A6A8
Uniprot Name
Acyl carrier protein
Molecular Weight
8639.455 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 21:31 / Updated on June 12, 2020 16:52