This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Concanamycin A
DrugBank Accession Number
DB14062
Background

Concanamycin A is an H+-ATPase (vacuolar) inhibitor.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 866.099
Monoisotopic: 865.518756099
Chemical Formula
C46H75NO14
Synonyms
  • Concanamycin A
External IDs
  • Antibiotic X 4357 B
  • X 4357 B

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AP-glycoprotein 1
inhibitor
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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Macrolides and analogues
Sub Class
Not Available
Direct Parent
Macrolides and analogues
Alternative Parents
O-glycosyl compounds / Monosaccharides / Oxanes / Carbamate esters / Enoate esters / Organic carbonic acids and derivatives / Secondary alcohols / Lactones / Hemiacetals / Oxacyclic compounds
show 8 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether
show 20 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
carbamate ester, concanamycin (CHEBI:73167)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
80890-47-7
InChI Key
DJZCTUVALDDONK-HQMSUKCRSA-N
InChI
InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1
IUPAC Name
(2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-(prop-1-en-1-yl)oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate
SMILES
[H][C@@]1(OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@@H]1OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C

References

General References
Not Available
ChemSpider
4942642
ChEBI
73167
ChEMBL
CHEMBL1241239
ZINC
ZINC000254286797
MSDS
Download (54.3 KB)

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 Solubility0.0128 mg/mLALOGPS
logP4.12ALOGPS
logP5.59Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.68Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area225.92 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity232.65 m3·mol-1Chemaxon
Polarizability93.53 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Xenobiotic-transporting atpase activity
Specific Function
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
Gene Name
ABCB1
Uniprot ID
P08183
Uniprot Name
Multidrug resistance protein 1
Molecular Weight
141477.255 Da
References
  1. Senior AE, al-Shawi MK, Urbatsch IL: The catalytic cycle of P-glycoprotein. FEBS Lett. 1995 Dec 27;377(3):285-9. doi: 10.1016/0014-5793(95)01345-8. [Article]
  2. Sharom FJ, Yu X, Chu JW, Doige CA: Characterization of the ATPase activity of P-glycoprotein from multidrug-resistant Chinese hamster ovary cells. Biochem J. 1995 Jun 1;308 ( Pt 2):381-90. [Article]

Transporters

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Xenobiotic-transporting atpase activity
Specific Function
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
Gene Name
ABCB1
Uniprot ID
P08183
Uniprot Name
Multidrug resistance protein 1
Molecular Weight
141477.255 Da
References
  1. Sharom FJ, Yu X, Chu JW, Doige CA: Characterization of the ATPase activity of P-glycoprotein from multidrug-resistant Chinese hamster ovary cells. Biochem J. 1995 Jun 1;308 ( Pt 2):381-90. [Article]

Drug created at June 14, 2018 19:50 / Updated at June 12, 2020 16:53