Identification
- Generic Name
- Carboxymycobactin S
- DrugBank Accession Number
- DB01926
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Carboxymycobactin S (DB01926)
- Weight
- Average: 801.661
Monoisotopic: 801.288364254 - Chemical Formula
- C36H51FeN5O12
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FHVPNAZTTVYYAS-USYALTDMSA-M
- InChI
- InChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6+;/t24-,26+,27-,28?,30-,31-;/m0./s1
- IUPAC Name
- (8E)-9-[(1R,12R,15S,18S,20S,22R,30S,31S)-20-hydroxy-18-methyl-13,16,37-trioxo-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-3,5,7,9(38)-tetraen-30-yl]non-8-enoic acid
- SMILES
- C[C@H]1C[C@H](O)N[C@@H]2CCCCN(O[Fe@@]34O[C@@H](\C=C\CCCCCCC(O)=O)[N@](CCCC[C@H](NC(=O)[C@H]5COC(=N5)C5=CC=CC=C5O3)C(=O)O1)O4)C2=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 0.103 mg/mL ALOGPS logP 2.64 ALOGPS logP 2.33 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.88 Chemaxon pKa (Strongest Basic) 7.08 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 207.02 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 186.43 m3·mol-1 Chemaxon Polarizability 79.02 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 + 0.7657 Blood Brain Barrier - 0.669 Caco-2 permeable - 0.6532 P-glycoprotein substrate Substrate 0.7893 P-glycoprotein inhibitor I Non-inhibitor 0.7969 P-glycoprotein inhibitor II Non-inhibitor 0.9891 Renal organic cation transporter Non-inhibitor 0.8525 CYP450 2C9 substrate Non-substrate 0.6934 CYP450 2D6 substrate Non-substrate 0.8061 CYP450 3A4 substrate Substrate 0.5434 CYP450 1A2 substrate Non-inhibitor 0.7914 CYP450 2C9 inhibitor Non-inhibitor 0.794 CYP450 2D6 inhibitor Non-inhibitor 0.8674 CYP450 2C19 inhibitor Non-inhibitor 0.7306 CYP450 3A4 inhibitor Non-inhibitor 0.5776 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9377 Ames test Non AMES toxic 0.5109 Carcinogenicity Non-carcinogens 0.8353 Biodegradation Not ready biodegradable 0.9874 Rat acute toxicity 2.5867 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9777 hERG inhibition (predictor II) Non-inhibitor 0.844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- 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