NAV

N-Methylmesoporphyrin containing copper

Identification

Generic Name
N-Methylmesoporphyrin containing copper
DrugBank Accession Number
DB02188
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
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+)
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFerrochelataseNot AvailableBacillus 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
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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
PubChem Compound
5288831
PubChem Substance
46505158
ChemSpider
22377687
PDBe Ligand
MP1
PDB Entries
1c9e

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0669 mg/mLALOGPS
logP4.49ALOGPS
logP7.03Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)3.8Chemaxon
pKa (Strongest Basic)5.2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area118.2 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity169.23 m3·mol-1Chemaxon
Polarizability68.09 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9533
Blood Brain Barrier-0.5553
Caco-2 permeable-0.5837
P-glycoprotein substrateSubstrate0.741
P-glycoprotein inhibitor INon-inhibitor0.6564
P-glycoprotein inhibitor IINon-inhibitor0.7334
Renal organic cation transporterNon-inhibitor0.8071
CYP450 2C9 substrateNon-substrate0.7624
CYP450 2D6 substrateNon-substrate0.8131
CYP450 3A4 substrateSubstrate0.5853
CYP450 1A2 substrateNon-inhibitor0.5401
CYP450 2C9 inhibitorNon-inhibitor0.6977
CYP450 2D6 inhibitorNon-inhibitor0.7116
CYP450 2C19 inhibitorNon-inhibitor0.7132
CYP450 3A4 inhibitorNon-inhibitor0.7939
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7158
Ames testNon AMES toxic0.5883
CarcinogenicityNon-carcinogens0.8743
BiodegradationNot ready biodegradable0.9003
Rat acute toxicity2.6959 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8934
hERG inhibition (predictor II)Non-inhibitor0.8446
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Ferrochelatase
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at December 11, 2021 01:26