Identification

Generic Name
TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
DrugBank Accession Number
DB04649
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 440.4542
Monoisotopic: 440.213180668
Chemical Formula
C17H28N8O6
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBlasticidin-S deaminaseNot AvailableAspergillus terreus
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Pyrimidones / Pyrans / Hydropyrimidines / N-acyl amines / Ureas / Secondary carboxylic acid amides / Amino acids / Orthocarboxylic acid derivatives / Guanidines / Alkanolamines
show 11 more
Substituents
1,2,3,4-tetrahydropyrimidine / Aliphatic heteromonocyclic compound / Alkanolamine / Amine / Amino acid / Azacycle / Beta amino acid or derivatives / Carbonic acid derivative / Carbonyl group / Carboxamide group
show 26 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
hydroxypyrimidine, aminopyrimidine, monocarboxylic acid amide, guanidines, pyrimidone, pyranmonocarboxylic acid (CHEBI:41191)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MVFPGTZTOAHVBP-HXYLPHSESA-N
InChI
InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1
IUPAC Name
(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=C[C@@](N)(O)NC1=O)C(N)=N

References

General References
Not Available
PubChem Compound
5287847
PubChem Substance
46508650
ChemSpider
4450137
ZINC
ZINC000012504450
PDBe Ligand
BST
PDB Entries
1wn6

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 Solubility0.659 mg/mLALOGPS
logP-3.2ALOGPS
logP-5.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)12.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area233.35 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity119.33 m3·mol-1ChemAxon
Polarizability43.41 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8673
Blood Brain Barrier-0.8733
Caco-2 permeable-0.6737
P-glycoprotein substrateSubstrate0.8697
P-glycoprotein inhibitor INon-inhibitor0.5827
P-glycoprotein inhibitor IINon-inhibitor0.864
Renal organic cation transporterNon-inhibitor0.8471
CYP450 2C9 substrateNon-substrate0.5856
CYP450 2D6 substrateNon-substrate0.8391
CYP450 3A4 substrateSubstrate0.5587
CYP450 1A2 substrateNon-inhibitor0.8147
CYP450 2C9 inhibitorNon-inhibitor0.8074
CYP450 2D6 inhibitorNon-inhibitor0.8886
CYP450 2C19 inhibitorNon-inhibitor0.7824
CYP450 3A4 inhibitorNon-inhibitor0.9528
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9848
Ames testNon AMES toxic0.6722
CarcinogenicityNon-carcinogens0.9273
BiodegradationNot ready biodegradable0.971
Rat acute toxicity3.4339 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9876
hERG inhibition (predictor II)Non-inhibitor0.7728
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Aspergillus terreus
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the deamination of the cytosine moiety of the antibiotics blasticidin S, cytomycin and acetylblasticidin S.
Gene Name
bsd
Uniprot ID
P0C2P0
Uniprot Name
Blasticidin-S deaminase
Molecular Weight
13468.145 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52