CGP 4832

Identification

Generic Name
CGP 4832
DrugBank Accession Number
DB04220
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 936.065
Monoisotopic: 935.441568405
Chemical Formula
C49H65N3O15
Synonyms
Not Available
External IDs
  • CGP 4832
  • CGP-4832

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia coli (strain K12)
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
Adverseeffects
Improve decision support & research outcomes
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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 naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Naphthofurans
Sub Class
Not Available
Direct Parent
Naphthofurans
Alternative Parents
Naphthoquinones / Coumarans / Benzofurans / Quinones / Aryl alkyl ketones / Ketals / Piperidines / Morpholines / Dicarboxylic acids and derivatives / 1,3-dicarbonyl compounds
show 16 more
Substituents
1,3-dicarbonyl compound / Acetal / Alcohol / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid
show 35 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
XUF8PWG90O
CAS number
113303-81-4
InChI Key
FRCBXOTYSDSELT-DUULCSDKSA-N
InChI
InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)22-33(53)64-24-31-14-11-16-51(8)23-31/h10,12-13,15,19,25,27-29,31-32,40-41,45,55-57H,11,14,16-18,20-24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,31?,32-,40-,41+,45+,49-/m0/s1
IUPAC Name
1-(1-methylpiperidin-3-yl)methyl (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl propanedioate
SMILES
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(=O)OCC3CCCN(C)C3)[C@@H]1C)=C(N1CCOCC1)C2=O

References

General References
Not Available
PubChem Compound
131704272
PubChem Substance
46506912
ChemSpider
58828244
PDBe Ligand
RIF

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 Solubility0.016 mg/mLALOGPS
logP3.56ALOGPS
logP2.13ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.78ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area237 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity249.77 m3·mol-1ChemAxon
Polarizability97.82 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8859
Blood Brain Barrier-0.9796
Caco-2 permeable-0.7096
P-glycoprotein substrateSubstrate0.8964
P-glycoprotein inhibitor IInhibitor0.6175
P-glycoprotein inhibitor IIInhibitor0.7974
Renal organic cation transporterNon-inhibitor0.8469
CYP450 2C9 substrateNon-substrate0.8521
CYP450 2D6 substrateNon-substrate0.8744
CYP450 3A4 substrateSubstrate0.7852
CYP450 1A2 substrateNon-inhibitor0.8367
CYP450 2C9 inhibitorNon-inhibitor0.8425
CYP450 2D6 inhibitorNon-inhibitor0.912
CYP450 2C19 inhibitorNon-inhibitor0.8718
CYP450 3A4 inhibitorNon-inhibitor0.7665
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8858
Ames testNon AMES toxic0.7059
CarcinogenicityNon-carcinogens0.9376
BiodegradationNot ready biodegradable0.989
Rat acute toxicity2.7871 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9171
hERG inhibition (predictor II)Inhibitor0.6618
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

Drugtargets2
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name
fhuA
Uniprot ID
P06971
Uniprot Name
Ferrichrome-iron receptor
Molecular Weight
82181.75 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52