Identification
- Generic Name
- Fe-Mesopone
- DrugBank Accession Number
- DB04384
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Fe-Mesopone (DB04384)
- Weight
- Average: 636.53
Monoisotopic: 636.203506 - Chemical Formula
- C34H36FeN4O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Tetrapyrroles and derivatives
- Sub Class
- Chlorins
- Direct Parent
- Chlorins
- Alternative Parents
- Metallotetrapyrroles / Aryl alkyl ketones / Substituted pyrroles / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Organic transition metal salts / Carboxylic acids / Azacyclic compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorin / Dicarboxylic acid or derivatives / Heteroaromatic compound show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RPYIPNWUMWMZRW-UHFFFAOYSA-K
- InChI
- InChI=1S/C34H39N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H5-,35,36,37,38,39,40,41,42,43);/q-1;+4/p-3
- IUPAC Name
- 3-[20-(2-carboxyethyl)-10,14-diethyl-5,10,15,19-tetramethyl-9-oxo-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,5,7,11,13,15,17,19,21(24)-nonaen-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(=O)C3(C)CC
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 0.503 mg/mL ALOGPS logP 4.69 ALOGPS logP 6.52 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.53 Chemaxon pKa (Strongest Basic) -8.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 111.39 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 169.98 m3·mol-1 Chemaxon Polarizability 70.94 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 + 0.8619 Blood Brain Barrier - 0.7453 Caco-2 permeable - 0.6004 P-glycoprotein substrate Substrate 0.767 P-glycoprotein inhibitor I Non-inhibitor 0.546 P-glycoprotein inhibitor II Non-inhibitor 0.5485 Renal organic cation transporter Non-inhibitor 0.8686 CYP450 2C9 substrate Non-substrate 0.6699 CYP450 2D6 substrate Non-substrate 0.8228 CYP450 3A4 substrate Substrate 0.6222 CYP450 1A2 substrate Non-inhibitor 0.5842 CYP450 2C9 inhibitor Non-inhibitor 0.6705 CYP450 2D6 inhibitor Non-inhibitor 0.7823 CYP450 2C19 inhibitor Non-inhibitor 0.6831 CYP450 3A4 inhibitor Non-inhibitor 0.7112 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5152 Ames test Non AMES toxic 0.5788 Carcinogenicity Non-carcinogens 0.8989 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6846 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8558 hERG inhibition (predictor II) Non-inhibitor 0.896
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52