Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe)
Identification
- Name
- Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe)
- Accession Number
- DB02182
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe) (DB02182)
- Weight
- Average: 618.503
Monoisotopic: 618.192947729 - Chemical Formula
- C34H34FeN4O4
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism USoluble cytochrome b562 Not Available Escherichia coli - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BUYPFLNIJYEQJK-RGGAHWMASA-N
- InChI
- InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
- IUPAC Name
- 3-[20-(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3,5,7,9,11,13,15,17,19,21(24)-decaen-4-yl]propanoic acid
- SMILES
- CCC1=C2C=C3N4C(=CC5=C(C)C(CCC(O)=O)=C6C=C7N8C(=CC(N2[Fe]48N56)=C1C)C(C)=C7CCC(O)=O)C(C=C)=C3C
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 0.418 mg/mL ALOGPS logP 4.31 ALOGPS logP 8.13 ChemAxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.74 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 94.32 Å2 ChemAxon Rotatable Bond Count 8 ChemAxon Refractivity 169.73 m3·mol-1 ChemAxon Polarizability 70.45 Å3 ChemAxon Number of Rings 8 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 - 0.6019 Blood Brain Barrier - 0.5233 Caco-2 permeable - 0.594 P-glycoprotein substrate Substrate 0.7214 P-glycoprotein inhibitor I Non-inhibitor 0.5689 P-glycoprotein inhibitor II Non-inhibitor 0.753 Renal organic cation transporter Non-inhibitor 0.8313 CYP450 2C9 substrate Non-substrate 0.7562 CYP450 2D6 substrate Non-substrate 0.8171 CYP450 3A4 substrate Substrate 0.5801 CYP450 1A2 substrate Inhibitor 0.616 CYP450 2C9 inhibitor Non-inhibitor 0.7308 CYP450 2D6 inhibitor Non-inhibitor 0.5742 CYP450 2C19 inhibitor Non-inhibitor 0.7562 CYP450 3A4 inhibitor Non-inhibitor 0.7296 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6632 Ames test Non AMES toxic 0.5952 Carcinogenicity Non-carcinogens 0.8656 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6702 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9279 hERG inhibition (predictor II) Non-inhibitor 0.8877
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Electron-transport protein of unknown function.
- Gene Name
- cybC
- Uniprot ID
- P0ABE7
- Uniprot Name
- Soluble cytochrome b562
- Molecular Weight
- 14060.815 Da
References
- 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]
- 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