Carboxymycobactin S

Identification

Generic Name
Carboxymycobactin S
DrugBank Accession Number
DB01926
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 801.661
Monoisotopic: 801.288364254
Chemical Formula
C36H51FeN5O12
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
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[13.13.7.1¹,³¹.1⁹,¹².1²²,²⁷.0³,⁸]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
PubChem Compound
46936260
PubChem Substance
46507901
ChemSpider
32813314
PDBe Ligand
CM1

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 Solubility0.103 mg/mLALOGPS
logP2.64ALOGPS
logP2.33ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
pKa (Strongest Basic)7.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area207.02 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity186.43 m3·mol-1ChemAxon
Polarizability78.1 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7657
Blood Brain Barrier-0.669
Caco-2 permeable-0.6532
P-glycoprotein substrateSubstrate0.7893
P-glycoprotein inhibitor INon-inhibitor0.7969
P-glycoprotein inhibitor IINon-inhibitor0.9891
Renal organic cation transporterNon-inhibitor0.8525
CYP450 2C9 substrateNon-substrate0.6934
CYP450 2D6 substrateNon-substrate0.8061
CYP450 3A4 substrateSubstrate0.5434
CYP450 1A2 substrateNon-inhibitor0.7914
CYP450 2C9 inhibitorNon-inhibitor0.794
CYP450 2D6 inhibitorNon-inhibitor0.8674
CYP450 2C19 inhibitorNon-inhibitor0.7306
CYP450 3A4 inhibitorNon-inhibitor0.5776
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9377
Ames testNon AMES toxic0.5109
CarcinogenicityNon-carcinogens0.8353
BiodegradationNot ready biodegradable0.9874
Rat acute toxicity2.5867 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9777
hERG inhibition (predictor II)Non-inhibitor0.844
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

Drugtargets
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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. [PubMed:17139284]
  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. [PubMed:17016423]

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