CGP 4832
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Identification
- Generic Name
- CGP 4832
- DrugBank Accession Number
- DB04220
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 936.065
Monoisotopic: 935.441568405 - Chemical Formula
- C49H65N3O15
- Synonyms
- Not Available
- External IDs
- CGP 4832
- CGP-4832
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFerrichrome-iron receptor Not Available Escherichia 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
- 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
- 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
- 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 0.016 mg/mL ALOGPS logP 3.56 ALOGPS logP 2.13 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 6.78 Chemaxon pKa (Strongest Basic) 9.13 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 237 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 249.77 m3·mol-1 Chemaxon Polarizability 97.82 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 - 0.8859 Blood Brain Barrier - 0.9796 Caco-2 permeable - 0.7096 P-glycoprotein substrate Substrate 0.8964 P-glycoprotein inhibitor I Inhibitor 0.6175 P-glycoprotein inhibitor II Inhibitor 0.7974 Renal organic cation transporter Non-inhibitor 0.8469 CYP450 2C9 substrate Non-substrate 0.8521 CYP450 2D6 substrate Non-substrate 0.8744 CYP450 3A4 substrate Substrate 0.7852 CYP450 1A2 substrate Non-inhibitor 0.8367 CYP450 2C9 inhibitor Non-inhibitor 0.8425 CYP450 2D6 inhibitor Non-inhibitor 0.912 CYP450 2C19 inhibitor Non-inhibitor 0.8718 CYP450 3A4 inhibitor Non-inhibitor 0.7665 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8858 Ames test Non AMES toxic 0.7059 Carcinogenicity Non-carcinogens 0.9376 Biodegradation Not ready biodegradable 0.989 Rat acute toxicity 2.7871 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9171 hERG inhibition (predictor II) Inhibitor 0.6618
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsFerrichrome-iron receptor
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52