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 rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNeutrophil gelatinase-associated lipocalinNot 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
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
PubChem Compound
46936871
PubChem Substance
46507675
ChemSpider
26330186
PDBe Ligand
CM2

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 Solubility0.24 mg/mLALOGPS
logP2.42ALOGPS
logP2.37ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.84ChemAxon
pKa (Strongest Basic)5.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area203.53 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity181.08 m3·mol-1ChemAxon
Polarizability77.92 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6519
Blood Brain Barrier-0.6464
Caco-2 permeable-0.6652
P-glycoprotein substrateSubstrate0.6974
P-glycoprotein inhibitor INon-inhibitor0.8578
P-glycoprotein inhibitor IINon-inhibitor0.996
Renal organic cation transporterNon-inhibitor0.913
CYP450 2C9 substrateNon-substrate0.8435
CYP450 2D6 substrateNon-substrate0.8053
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8052
CYP450 2C9 inhibitorNon-inhibitor0.8201
CYP450 2D6 inhibitorNon-inhibitor0.8601
CYP450 2C19 inhibitorNon-inhibitor0.7475
CYP450 3A4 inhibitorNon-inhibitor0.5248
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9592
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.8732
BiodegradationNot ready biodegradable0.8873
Rat acute toxicity2.5322 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.958
hERG inhibition (predictor II)Non-inhibitor0.7661
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
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
  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]

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