TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBlasticidin-S deaminase Not Available Aspergillus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 5287847
- PubChem Substance
- 46508650
- ChemSpider
- 4450137
- ZINC
- ZINC000012504450
- PDBe Ligand
- BST
- PDB Entries
- 1wn6
Clinical Trials
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
Property Value Source Water Solubility 0.659 mg/mL ALOGPS logP -3.2 ALOGPS logP -5.2 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.32 Chemaxon pKa (Strongest Basic) 12.25 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 233.35 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 119.33 m3·mol-1 Chemaxon Polarizability 43.41 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8673 Blood Brain Barrier - 0.8733 Caco-2 permeable - 0.6737 P-glycoprotein substrate Substrate 0.8697 P-glycoprotein inhibitor I Non-inhibitor 0.5827 P-glycoprotein inhibitor II Non-inhibitor 0.864 Renal organic cation transporter Non-inhibitor 0.8471 CYP450 2C9 substrate Non-substrate 0.5856 CYP450 2D6 substrate Non-substrate 0.8391 CYP450 3A4 substrate Substrate 0.5587 CYP450 1A2 substrate Non-inhibitor 0.8147 CYP450 2C9 inhibitor Non-inhibitor 0.8074 CYP450 2D6 inhibitor Non-inhibitor 0.8886 CYP450 2C19 inhibitor Non-inhibitor 0.7824 CYP450 3A4 inhibitor Non-inhibitor 0.9528 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9848 Ames test Non AMES toxic 0.6722 Carcinogenicity Non-carcinogens 0.9273 Biodegradation Not ready biodegradable 0.971 Rat acute toxicity 3.4339 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9876 hERG inhibition (predictor II) Non-inhibitor 0.7728
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0009500000-c65dc6fd2a47059f345f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-e8685bc2ca4e2c7cbbc5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gi0-0379400000-f46d11ae472ecdd235dd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00e9-0519700000-2a6ab0af962f121c89e8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f96-6916100000-bdbcc7ac39036898f198 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-1935100000-ff1eb4f95554cc971e39 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.11842 predictedDeepCCS 1.0 (2019) [M+H]+ 208.01384 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.87085 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBlasticidin-S deaminase
- 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