NAV

Arylomycin A2

Identification

Generic Name
Arylomycin A2
DrugBank Accession Number
DB01934
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 824.973
Monoisotopic: 824.432006776
Chemical Formula
C42H60N6O11
Synonyms
Not Available
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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
USignal peptidase INot 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
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
PubChem Compound
9988024
PubChem Substance
46509042
ChemSpider
8163609
ChEMBL
CHEMBL1231055
ZINC
ZINC000085740056
Wikipedia
Arylomycin_A2

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 Solubility0.00815 mg/mLALOGPS
logP2.92ALOGPS
logP2.02Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.54Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area255.01 Å2Chemaxon
Rotatable Bond Count18Chemaxon
Refractivity216.78 m3·mol-1Chemaxon
Polarizability88.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.772
Blood Brain Barrier-0.9957
Caco-2 permeable-0.7597
P-glycoprotein substrateSubstrate0.8844
P-glycoprotein inhibitor INon-inhibitor0.8516
P-glycoprotein inhibitor IINon-inhibitor0.6588
Renal organic cation transporterNon-inhibitor0.9041
CYP450 2C9 substrateNon-substrate0.7977
CYP450 2D6 substrateNon-substrate0.8162
CYP450 3A4 substrateSubstrate0.6275
CYP450 1A2 substrateNon-inhibitor0.9415
CYP450 2C9 inhibitorNon-inhibitor0.8792
CYP450 2D6 inhibitorNon-inhibitor0.909
CYP450 2C19 inhibitorNon-inhibitor0.8477
CYP450 3A4 inhibitorNon-inhibitor0.6517
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9223
Ames testNon AMES toxic0.7668
CarcinogenicityNon-carcinogens0.8986
BiodegradationNot ready biodegradable0.9942
Rat acute toxicity2.7802 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9557
hERG inhibition (predictor II)Inhibitor0.6045
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/MSsplash10-004i-0940024280-46aaaaa58f43b6f235f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0011200390-a6a310d1675f4328979b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-3613239570-028b8a4ee338053e6f5b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r6-5344962520-3797717d7867f1ef357a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0420942000-27a40523c4b568964c24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07vi-4976000810-4e722490abc7868c8a3d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-277.9026
predicted
DeepCCS 1.0 (2019)
[M+H]+279.72748
predicted
DeepCCS 1.0 (2019)
[M+Na]+285.56274
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Signal 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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 June 12, 2020 16:52