NAV

Aeruginosin 98-B

Identification

Generic Name
Aeruginosin 98-B
DrugBank Accession Number
DB04391
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 654.78
Monoisotopic: 654.304698259
Chemical Formula
C29H46N6O9S
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
UTrypsin-1Not AvailableHumans
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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Isoleucine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Indoles and derivatives / Pyrrolidinecarboxamides / N-acylpyrrolidines / 1-hydroxy-2-unsubstituted benzenoids / Sulfuric acid monoesters / Alkyl sulfates / Benzene and substituted derivatives
show 12 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl sulfate / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group
show 31 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
WZVRXEOKWMIDDV-HTKJFTDNSA-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-/m1/s1
IUPAC Name
[(2S,3aS,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R,3R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid
SMILES
[H]N([H])C(=NCCCCN([H])C(=O)[C@@H]1C[C@]2([H])CC[C@H](C[C@]2([H])N1C(=O)[C@H](N([H])C(=O)[C@H](O)CC1=CC=C(O)C=C1)[C@H](C)CC)OS(O)(=O)=O)N([H])[H]

References

General References
Not Available
PubChem Compound
444346
PubChem Substance
46509169
ChemSpider
392303
ZINC
ZINC000024420133

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 Solubility0.213 mg/mLALOGPS
logP-0.36ALOGPS
logP-0.29Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-11Chemaxon
pKa (Strongest Basic)11.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area246.97 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity163.75 m3·mol-1Chemaxon
Polarizability68.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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 inhibitorNon-inhibitor0.7596
CYP450 2D6 inhibitorNon-inhibitor0.8665
CYP450 2C19 inhibitorNon-inhibitor0.7238
CYP450 3A4 inhibitorNon-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
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/MSsplash10-0a4r-0810019000-6c075a8e411c906dc272
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000912000-9742c4f2717b7087e384
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-1900344000-c80ee0b84f4283b42db8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udv-2401960000-b0d52df9a88b00d9b93a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-8945473000-c730a82bcffd20d0e3b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-015c-3918431000-ea90f4526aa0e99b9067
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-254.1933795
predicted
DarkChem Lite v0.1.0
[M-H]-229.01674
predicted
DeepCCS 1.0 (2019)
[M+H]+253.6783795
predicted
DarkChem Lite v0.1.0
[M+H]+230.74046
predicted
DeepCCS 1.0 (2019)
[M+Na]+253.3313795
predicted
DarkChem Lite v0.1.0
[M+Na]+237.00607
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Trypsin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52