N-Methylmesoporphyrin containing copper
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Identification
- Generic Name
- N-Methylmesoporphyrin containing copper
- DrugBank Accession Number
- DB02188
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 643.255
Monoisotopic: 642.226731835 - Chemical Formula
- C35H39CuN4O4
- Synonyms
- 3-[18-(2-Carboxyethyl)-7,12-diethyl-3,8,13,17,23-pentamethylporphyrin-21-id-2-yl]propanoic acid;copper(1+)
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFerrochelatase Not Available Bacillus subtilis (strain 168) - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CTVHSHALRXJQNK-ZHZUXMKXSA-M
- InChI
- InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+1/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;
- IUPAC Name
- lambda1-copper(1+) 4,20-bis(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-21-ide
- SMILES
- [Cu+].CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\[N-]\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1c9e
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 0.0669 mg/mL ALOGPS logP 4.49 ALOGPS logP 7.03 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.8 Chemaxon pKa (Strongest Basic) 5.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 118.2 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 169.23 m3·mol-1 Chemaxon Polarizability 68.09 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 - 0.9533 Blood Brain Barrier - 0.5553 Caco-2 permeable - 0.5837 P-glycoprotein substrate Substrate 0.741 P-glycoprotein inhibitor I Non-inhibitor 0.6564 P-glycoprotein inhibitor II Non-inhibitor 0.7334 Renal organic cation transporter Non-inhibitor 0.8071 CYP450 2C9 substrate Non-substrate 0.7624 CYP450 2D6 substrate Non-substrate 0.8131 CYP450 3A4 substrate Substrate 0.5853 CYP450 1A2 substrate Non-inhibitor 0.5401 CYP450 2C9 inhibitor Non-inhibitor 0.6977 CYP450 2D6 inhibitor Non-inhibitor 0.7116 CYP450 2C19 inhibitor Non-inhibitor 0.7132 CYP450 3A4 inhibitor Non-inhibitor 0.7939 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7158 Ames test Non AMES toxic 0.5883 Carcinogenicity Non-carcinogens 0.8743 Biodegradation Not ready biodegradable 0.9003 Rat acute toxicity 2.6959 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8934 hERG inhibition (predictor II) Non-inhibitor 0.8446
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsFerrochelatase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the ferrous insertion into protoporphyrin IX.
- Gene Name
- hemH
- Uniprot ID
- P32396
- Uniprot Name
- Ferrochelatase
- Molecular Weight
- 35347.555 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 11, 2021 01:26