NAV

Platensimycin

Identification

Generic Name
Platensimycin
DrugBank Accession Number
DB08407
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 441.4737
Monoisotopic: 441.178752223
Chemical Formula
C24H27NO7
Synonyms
  • (−)-platensimycin
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-oxoacyl-[acyl-carrier-protein] synthase 2Not 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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Hydroxybenzoic acid derivatives
Alternative Parents
Salicylic acids / Benzoic acids / Resorcinols / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Oxepanes / 1-hydroxy-4-unsubstituted benzenoids / Cyclohexenones / Oxanes / Vinylogous acids
show 11 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Benzoic acid / Benzoyl / Carbonyl group / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Carboxylic acid derivative
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
cyclic ketone, monocarboxylic acid amide, aromatic amide, cyclic ether, dihydroxybenzoic acid, polycyclic cage (CHEBI:68236)
Affected organisms
Not Available

Chemical Identifiers

UNII
Q3DQ78KOFY
CAS number
835876-32-9
InChI Key
CSOMAHTTWTVBFL-OFBLZTNGSA-N
InChI
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
IUPAC Name
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2,4-dihydroxybenzoic acid
SMILES
[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]

References

Synthesis Reference

Eun Lee, Ki Po Jang, Chan Hyuk Kim, Seong Wook Na, Dong Seok Jang, "Novel Platensimycin Derivatives, Their Intermediates, and Process for Preparing the Same, and New Process for Preparing Platensimycin." U.S. Patent US20110028741, issued February 03, 2011.

US20110028741
General References
Not Available
PubChem Compound
6857724
PubChem Substance
99444878
ChemSpider
5257055
ChEBI
68236
ChEMBL
CHEMBL411278
ZINC
ZINC000029050726
PDBe Ligand
PMN
Wikipedia
Platensimycin
PDB Entries
2gfx / 3hnz / 7oc1

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0139 mg/mLALOGPS
logP2.6ALOGPS
logP3.24Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.96Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.16 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity116.81 m3·mol-1Chemaxon
Polarizability44.81 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7286
Blood Brain Barrier-0.7464
Caco-2 permeable-0.6743
P-glycoprotein substrateSubstrate0.7945
P-glycoprotein inhibitor INon-inhibitor0.9156
P-glycoprotein inhibitor IINon-inhibitor0.7671
Renal organic cation transporterNon-inhibitor0.9208
CYP450 2C9 substrateNon-substrate0.6936
CYP450 2D6 substrateNon-substrate0.8219
CYP450 3A4 substrateSubstrate0.7025
CYP450 1A2 substrateNon-inhibitor0.8309
CYP450 2C9 inhibitorNon-inhibitor0.8217
CYP450 2D6 inhibitorNon-inhibitor0.8896
CYP450 2C19 inhibitorNon-inhibitor0.8044
CYP450 3A4 inhibitorNon-inhibitor0.9134
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7716
Ames testNon AMES toxic0.6406
CarcinogenicityNon-carcinogens0.9528
BiodegradationNot ready biodegradable0.9942
Rat acute toxicity3.0222 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9622
hERG inhibition (predictor II)Non-inhibitor0.8421
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/MSsplash10-00dl-0050900000-3ec5e0a7f533f861d269
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0109700000-97afe8a76d02ce0a00d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-005a-0719300000-929caeb116460a516d88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0491400000-ff0e1d2ddd712c5c80b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v7i-0419000000-45f57b799661c1e28df6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0792200000-22b46a58085427f85abb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.570048
predicted
DarkChem Lite v0.1.0
[M-H]-190.69427
predicted
DeepCCS 1.0 (2019)
[M+H]+218.432048
predicted
DarkChem Lite v0.1.0
[M+H]+192.97725
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.741048
predicted
DarkChem Lite v0.1.0
[M+Na]+198.88979
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3-oxoacyl-[acyl-carrier-protein] synthase 2
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Beta-ketoacyl-acyl-carrier-protein synthase ii activity
Specific Function
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Has a preference for short chain acid substrates and may function to...
Gene Name
fabF
Uniprot ID
P0AAI5
Uniprot Name
3-oxoacyl-[acyl-carrier-protein] synthase 2
Molecular Weight
43045.39 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. [Article]

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