N-Methylmesoporphyrin

Identification

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Name
N-Methylmesoporphyrin
Accession Number
DB01911  (EXPT02198)
Type
Small Molecule
Groups
Experimental
Description

N-methylmesoporphyrin is a solid. This compound belongs to the 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. This medication is known to target ferrochelatase.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
142234-85-3
Weight
Average: 580.7165
Monoisotopic: 580.304955788
Chemical Formula
C35H40N4O4
InChI Key
YNWHQWMCLCANDI-YIYRCNGCSA-N
InChI
InChI=1S/C35H40N4O4/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/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-
IUPAC Name
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid
SMILES
CCC1=C(C)C2=CC3=C(CC)C(C)=C(C=C4N=C(C=C5N\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444708
PubChem Substance
46509026
ChemSpider
25058769
ChEBI
44085
HET
MMP
PDB Entries
1c1h / 1n7m / 1ngw / 3fct / 4fxm / 4g0f

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 Solubility0.0383 mg/mLALOGPS
logP4.96ALOGPS
logP7.25ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)5.03ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.1 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity168.62 m3·mol-1ChemAxon
Polarizability67.56 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.575
Blood Brain Barrier-0.6615
Caco-2 permeable-0.6378
P-glycoprotein substrateSubstrate0.6683
P-glycoprotein inhibitor INon-inhibitor0.6495
P-glycoprotein inhibitor IINon-inhibitor0.808
Renal organic cation transporterNon-inhibitor0.8287
CYP450 2C9 substrateNon-substrate0.7953
CYP450 2D6 substrateNon-substrate0.817
CYP450 3A4 substrateSubstrate0.5436
CYP450 1A2 substrateInhibitor0.6638
CYP450 2C9 inhibitorInhibitor0.5569
CYP450 2D6 inhibitorNon-inhibitor0.7389
CYP450 2C19 inhibitorNon-inhibitor0.8054
CYP450 3A4 inhibitorNon-inhibitor0.8473
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.869
Ames testNon AMES toxic0.6808
CarcinogenicityNon-carcinogens0.8961
BiodegradationNot ready biodegradable0.817
Rat acute toxicity2.6137 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9801
hERG inhibition (predictor II)Non-inhibitor0.917
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
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. [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 June 04, 2019 05:24