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Identification
NameAeruginosin 98-B
Accession NumberDB04391  (EXPT00444)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 654.775
Monoisotopic: 654.30469779
Chemical FormulaC29H46N6O9S
InChI KeyWZVRXEOKWMIDDV-FEUXNLHUSA-N
InChI
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21+,22+,23-,24-,25+/m0/s1
IUPAC Name
[(2S,3aS,6R,7aR)-2-[(4-carbamimidamidobutyl)carbamoyl]-1-[(2R,3S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid
SMILES
CC[C@H](C)[C@@H](NC(=O)[C@@H](O)CC1=CC=C(O)C=C1)C(=O)N1[C@@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=N)OS(O)(=O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Phenylpropylamine
  • Indole or derivatives
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Sulfuric acid monoester
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Fatty amide
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Organic sulfuric acid or derivatives
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Guanidine
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.916
Blood Brain Barrier-0.655
Caco-2 permeable-0.6971
P-glycoprotein substrateSubstrate0.8639
P-glycoprotein inhibitor INon-inhibitor0.6853
P-glycoprotein inhibitor IINon-inhibitor0.9504
Renal organic cation transporterNon-inhibitor0.8105
CYP450 2C9 substrateNon-substrate0.8073
CYP450 2D6 substrateNon-substrate0.7933
CYP450 3A4 substrateSubstrate0.5826
CYP450 1A2 substrateNon-inhibitor0.7968
CYP450 2C9 substrateNon-inhibitor0.7596
CYP450 2D6 substrateNon-inhibitor0.8665
CYP450 2C19 substrateNon-inhibitor0.7238
CYP450 3A4 substrateNon-inhibitor0.7788
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9114
Ames testNon AMES toxic0.6115
CarcinogenicityCarcinogens 0.5255
BiodegradationNot ready biodegradable0.9837
Rat acute toxicity2.5526 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8198
hERG inhibition (predictor II)Inhibitor0.7237
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.136 mg/mLALOGPS
logP-0.63ALOGPS
logP-0.24ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)11.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area244.47 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity174.04 m3·mol-1ChemAxon
Polarizability68.76 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 Details

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. Pubmed
  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. Pubmed
  3. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24