Arylomycin A2
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Identification
- Generic Name
- Arylomycin A2
- DrugBank Accession Number
- DB01934
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 824.973
Monoisotopic: 824.432006776 - Chemical Formula
- C42H60N6O11
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USignal peptidase I Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Macrolactams / Serine and derivatives / Alpha amino acid amides / Alanine and derivatives / 1-hydroxy-2-unsubstituted benzenoids / N-acyl amines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Lactams show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alanine or derivatives / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YFSXYWAZCKMYJN-JBBOGOJTSA-N
- InChI
- InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32-,37+/m1/s1
- IUPAC Name
- (8S,11S,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylic acid
- SMILES
- CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(O)C=C2)C2=CC(C[C@H](NC(=O)[C@H](C)NC1=O)C(O)=O)=CC=C2O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9988024
- PubChem Substance
- 46509042
- ChemSpider
- 8163609
- ChEMBL
- CHEMBL1231055
- ZINC
- ZINC000085740056
- Wikipedia
- Arylomycin_A2
Clinical Trials
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 0.00815 mg/mL ALOGPS logP 2.92 ALOGPS logP 2.02 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.54 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 255.01 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 216.78 m3·mol-1 Chemaxon Polarizability 88.58 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.772 Blood Brain Barrier - 0.9957 Caco-2 permeable - 0.7597 P-glycoprotein substrate Substrate 0.8844 P-glycoprotein inhibitor I Non-inhibitor 0.8516 P-glycoprotein inhibitor II Non-inhibitor 0.6588 Renal organic cation transporter Non-inhibitor 0.9041 CYP450 2C9 substrate Non-substrate 0.7977 CYP450 2D6 substrate Non-substrate 0.8162 CYP450 3A4 substrate Substrate 0.6275 CYP450 1A2 substrate Non-inhibitor 0.9415 CYP450 2C9 inhibitor Non-inhibitor 0.8792 CYP450 2D6 inhibitor Non-inhibitor 0.909 CYP450 2C19 inhibitor Non-inhibitor 0.8477 CYP450 3A4 inhibitor Non-inhibitor 0.6517 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9223 Ames test Non AMES toxic 0.7668 Carcinogenicity Non-carcinogens 0.8986 Biodegradation Not ready biodegradable 0.9942 Rat acute toxicity 2.7802 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9557 hERG inhibition (predictor II) Inhibitor 0.6045
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 277.9026 predictedDeepCCS 1.0 (2019) [M+H]+ 279.72748 predictedDeepCCS 1.0 (2019) [M+Na]+ 285.56274 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSignal peptidase I
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Toxic substance binding
- Specific Function
- Not Available
- Gene Name
- lepB
- Uniprot ID
- P00803
- Uniprot Name
- Signal peptidase I
- Molecular Weight
- 35960.075 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52