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  (EXPT01721)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 618.503
Monoisotopic: 618.192947729
Chemical Formula
C34H34FeN4O4
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USoluble cytochrome b562Not AvailableEscherichia 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
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

References

General References
Not Available
External Links
PubChem Compound
131704193
PubChem Substance
46508488
PDBe Ligand
HEB

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.418 mg/mLALOGPS
logP4.31ALOGPS
logP8.13ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.32 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity169.73 m3·mol-1ChemAxon
Polarizability70.45 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6019
Blood Brain Barrier-0.5233
Caco-2 permeable-0.594
P-glycoprotein substrateSubstrate0.7214
P-glycoprotein inhibitor INon-inhibitor0.5689
P-glycoprotein inhibitor IINon-inhibitor0.753
Renal organic cation transporterNon-inhibitor0.8313
CYP450 2C9 substrateNon-substrate0.7562
CYP450 2D6 substrateNon-substrate0.8171
CYP450 3A4 substrateSubstrate0.5801
CYP450 1A2 substrateInhibitor0.616
CYP450 2C9 inhibitorNon-inhibitor0.7308
CYP450 2D6 inhibitorNon-inhibitor0.5742
CYP450 2C19 inhibitorNon-inhibitor0.7562
CYP450 3A4 inhibitorNon-inhibitor0.7296
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6632
Ames testNon AMES toxic0.5952
CarcinogenicityNon-carcinogens0.8656
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6702 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9279
hERG inhibition (predictor II)Non-inhibitor0.8877
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

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
  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 07:24 / Updated on April 02, 2020 02:09

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