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Identification
NameAeruginosin 98-B
Accession NumberDB04391  (EXPT00444)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentPeptides
Alternative parentsN-acyl-alpha Amino Acids and Derivatives; Alpha Amino Acid Amides; Tyrosols and Derivatives; Phenylpropylamines; Indoles and Derivatives; Pyrrolidinecarboxamides; Sulfuric Acid Monoesters; Tertiary Carboxylic Acid Amides; Secondary Carboxylic Acid Amides; Tertiary Amines; Secondary Alcohols; Guanidines; Enolates; Enols; Carboxylic Acids; Amidines; Polyamines; Aldehydes
Substituentsn-acyl-alpha amino acid or derivative; alpha-amino acid amide; tyrosol derivative; alpha-amino acid or derivative; phenylpropylamine; indole or derivative; pyrrolidine-2-carboxamide; pyrrolidine carboxylic acid or derivative; phenol derivative; sulfuric acid monoester; sulfate-ester; benzene; sulfuric acid derivative; tertiary carboxylic acid amide; pyrrolidine; secondary carboxylic acid amide; guanidine; secondary alcohol; tertiary amine; carboxamide group; amidine; polyamine; enolate; carboxylic acid; enol; organonitrogen compound; amine; alcohol; aldehyde
Classification descriptionThis compound belongs to the 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.
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
Property Value Probability
Human Intestinal Absorption + 0.916
Blood Brain Barrier - 0.655
Caco-2 permeable - 0.6971
P-glycoprotein substrate Substrate 0.8639
P-glycoprotein inhibitor I Non-inhibitor 0.6853
P-glycoprotein inhibitor II Non-inhibitor 0.9504
Renal organic cation transporter Non-inhibitor 0.8105
CYP450 2C9 substrate Non-substrate 0.8073
CYP450 2D6 substrate Non-substrate 0.7933
CYP450 3A4 substrate Substrate 0.5826
CYP450 1A2 substrate Non-inhibitor 0.7968
CYP450 2C9 substrate Non-inhibitor 0.7596
CYP450 2D6 substrate Non-inhibitor 0.8665
CYP450 2C19 substrate Non-inhibitor 0.7238
CYP450 3A4 substrate Non-inhibitor 0.7788
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9114
Ames test Non AMES toxic 0.6115
Carcinogenicity Carcinogens 0.5255
Biodegradation Not ready biodegradable 0.9837
Rat acute toxicity 2.5526 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8198
hERG inhibition (predictor II) Inhibitor 0.7237
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.136ALOGPS
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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936965
PubChem Substance46509169
HETAEB
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