Carboxymycobactin T
Star0
Identification
- Generic Name
- Carboxymycobactin T
- DrugBank Accession Number
- DB04043
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 787.635
Monoisotopic: 787.27271419 - Chemical Formula
- C35H49FeN5O12
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeutrophil gelatinase-associated lipocalin Not Available Humans - 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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Peptidomimetics
- Sub Class
- Depsipeptides
- Direct Parent
- Cyclic depsipeptides
- Alternative Parents
- Macrolide lactams / Alpha amino acid esters / Macrolides and analogues / Macrolactams / Caprolactams / Medium-chain fatty acids / Azepanes / Unsaturated fatty acids / Benzenoids / Dicarboxylic acids and derivatives show 15 more
- Substituents
- Alpha-amino acid ester / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azepane / Benzenoid / Caprolactam show 33 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
- GJJULHJRORAZCG-QMDLAEJKSA-M
- InChI
- InChI=1S/C35H50N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/q-3;+4/p-1/b17-5-;/t25-,26-,27+,30+,33+;/m1./s1
- IUPAC Name
- (8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1^{1,31}.1^{9,12}.1^{22,27}.0^{3,8}]octatriaconta-3,5,7-trien-30-yl]non-8-enoic acid
- SMILES
- OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1CCCC[C@@H](NC(=O)[C@@H]1CO[C@H](N1)C1=CC=CC=C1O2)C(=O)OCCC(=O)N[C@@H]1CCCCN(O3)C1=O
References
- General References
- Not Available
- External Links
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 0.24 mg/mL ALOGPS logP 2.42 ALOGPS logP 2.37 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 4.84 Chemaxon pKa (Strongest Basic) 5.86 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 203.53 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 181.08 m3·mol-1 Chemaxon Polarizability 77.92 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6519 Blood Brain Barrier - 0.6464 Caco-2 permeable - 0.6652 P-glycoprotein substrate Substrate 0.6974 P-glycoprotein inhibitor I Non-inhibitor 0.8578 P-glycoprotein inhibitor II Non-inhibitor 0.996 Renal organic cation transporter Non-inhibitor 0.913 CYP450 2C9 substrate Non-substrate 0.8435 CYP450 2D6 substrate Non-substrate 0.8053 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8052 CYP450 2C9 inhibitor Non-inhibitor 0.8201 CYP450 2D6 inhibitor Non-inhibitor 0.8601 CYP450 2C19 inhibitor Non-inhibitor 0.7475 CYP450 3A4 inhibitor Non-inhibitor 0.5248 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9592 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.8732 Biodegradation Not ready biodegradable 0.8873 Rat acute toxicity 2.5322 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.958 hERG inhibition (predictor II) Non-inhibitor 0.7661
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Iron-trafficking protein involved in multiple processes such as apoptosis, innate immunity and renal development. Binds iron through association with 2,5-dihydroxybenzoic acid (2,5-DHBA), a siderop...
- Gene Name
- LCN2
- Uniprot ID
- P80188
- Uniprot Name
- Neutrophil gelatinase-associated lipocalin
- Molecular Weight
- 22587.915 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52