Coproporphyrinogen III
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Coproporphyrinogen III
- DrugBank Accession Number
- DB04461
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 660.7566
Monoisotopic: 660.315914404 - Chemical Formula
- C36H44N4O8
- Synonyms
- 3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid
- 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- 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
Target Actions Organism UUroporphyrinogen decarboxylase Not Available Humans - 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
Pathway Category Porphyrin Metabolism Metabolic Acute Intermittent Porphyria Disease Porphyria Variegata (PV) Disease Hereditary Coproporphyria (HCP) Disease Congenital Erythropoietic Porphyria (CEP) or Gunther Disease Disease - 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 porphyrins. These are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Tetrapyrroles and derivatives
- Sub Class
- Porphyrins
- Direct Parent
- Porphyrins
- Alternative Parents
- Tetracarboxylic acids and derivatives / Substituted pyrroles / Heteroaromatic compounds / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- coproporphyrinogen (CHEBI:15439)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 2624-63-7
- InChI Key
- NIUVHXTXUXOFEB-UHFFFAOYSA-N
- InChI
- InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
- IUPAC Name
- 3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
- SMILES
- CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3
References
- Synthesis Reference
Ichiro Kojima, Kenji Maruhashi, Yasuo Fujiwara, "Process for producing coproporphyrin III." U.S. Patent US4334021, issued September, 1978.
US4334021- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001261
- KEGG Compound
- C03263
- PubChem Compound
- 321
- PubChem Substance
- 46508802
- ChemSpider
- 315
- ChEBI
- 15439
- ChEMBL
- CHEMBL1231891
- ZINC
- ZINC000004096059
- PDBe Ligand
- CP3
- Wikipedia
- Coproporphyrinogen_III
- PDB Entries
- 1r3t / 1r3w / 1r3y / 2q71
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0112 mg/mL ALOGPS logP 1.96 ALOGPS logP 4.89 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.8 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 212.36 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 181.86 m3·mol-1 Chemaxon Polarizability 72.85 Å3 Chemaxon Number of Rings 5 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 + 0.6451 Blood Brain Barrier + 0.5266 Caco-2 permeable - 0.7329 P-glycoprotein substrate Substrate 0.5913 P-glycoprotein inhibitor I Non-inhibitor 0.9249 P-glycoprotein inhibitor II Non-inhibitor 0.9142 Renal organic cation transporter Non-inhibitor 0.8865 CYP450 2C9 substrate Non-substrate 0.7881 CYP450 2D6 substrate Non-substrate 0.8374 CYP450 3A4 substrate Non-substrate 0.5507 CYP450 1A2 substrate Non-inhibitor 0.6181 CYP450 2C9 inhibitor Non-inhibitor 0.8409 CYP450 2D6 inhibitor Non-inhibitor 0.9245 CYP450 2C19 inhibitor Non-inhibitor 0.8905 CYP450 3A4 inhibitor Non-inhibitor 0.9546 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9661 Ames test Non AMES toxic 0.8623 Carcinogenicity Non-carcinogens 0.9338 Biodegradation Not ready biodegradable 0.759 Rat acute toxicity 2.5108 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9795 hERG inhibition (predictor II) Non-inhibitor 0.9091
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 261.9176756 predictedDarkChem Lite v0.1.0 [M-H]- 260.6209756 predictedDarkChem Lite v0.1.0 [M-H]- 263.7480756 predictedDarkChem Lite v0.1.0 [M-H]- 244.86432 predictedDeepCCS 1.0 (2019) [M+H]+ 247.18938 predictedDeepCCS 1.0 (2019) [M+Na]+ 252.9298 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsUroporphyrinogen decarboxylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the sequential decarboxylation of the four acetate side chains of uroporphyrinogen to form coproporphyrinogen and participates in the fifth step in the heme biosynthetic pathway (PubMed:11069625, PubMed:11719352, PubMed:14633982, PubMed:18004775, PubMed:21668429). Isomer I or isomer III of uroporphyrinogen may serve as substrate, but only coproporphyrinogen III can ultimately be converted to heme (PubMed:11069625, PubMed:11719352, PubMed:14633982, PubMed:21668429). In vitro also decarboxylates pentacarboxylate porphyrinogen I (PubMed:12071824)
- Specific Function
- uroporphyrinogen decarboxylase activity
- Gene Name
- UROD
- Uniprot ID
- P06132
- Uniprot Name
- Uroporphyrinogen decarboxylase
- Molecular Weight
- 40786.58 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52