Mesoheme - DrugBank

ID Pharmacology Interactions References Trials Economics Properties Spectra Taxonomy

Identification

Name

Mesoheme

Accession Number

DB02577 (EXPT02172)

Type

Small Molecule

Groups

Experimental

Description

The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins. [PubChem]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

External IDs

Not Available

Product Ingredients

Not Available

Approved Prescription Products

Not Available

Approved Generic Prescription Products

Not Available

Approved Over the Counter Products

Not Available

Unapproved/Other Products

Not Available

International Brands

Not Available

Brand mixtures

Not Available

Categories

UNII

Not Available

CAS number

Not Available

Weight

Average: 616.487
Monoisotopic: 616.177297665

Chemical Formula

C₃₄H₃₂FeN₄O₄

InChI Key

RDYBSUHKGWXPFR-RGGAHWMASA-N

InChI

InChI=1S/C34H32N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+6/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

IUPAC Name

4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3,5,7,9,11,13,15,17,19,21(24)-decaene-1,1-bis(ylium)

SMILES

CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N6C(=CC7=C(C=C)C(C)=C8C=C1N2[Fe++]6(N34)N78)C(C)=C5C=C

Pharmacology

Indication

Not Available

Structured Indications

Not Available

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

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Pathway	Category	SMPDB ID
Purine Metabolism	Metabolic	SMP00050
Ketorolac Action Pathway	Drug action	SMP00098
Suprofen Action Pathway	Drug action	SMP00101
Cerivastatin Action Pathway	Drug action	SMP00111
Valdecoxib Action Pathway	Drug action	SMP00116
Pamidronate Action Pathway	Drug action	SMP00117
Steroidogenesis	Metabolic	SMP00130
Atorvastatin Action Pathway	Drug action	SMP00131
Adenosine Deaminase Deficiency	Disease	SMP00144
Xanthine Dehydrogenase Deficiency (Xanthinuria)	Disease	SMP00220
Diflunisal Action Pathway	Drug action	SMP00289
Leukotriene C4 Synthesis Deficiency	Disease	SMP00353
Mitochondrial Electron Transport Chain	Metabolic	SMP00355
Ornithine Aminotransferase Deficiency (OAT Deficiency)	Disease	SMP00363
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency	Disease	SMP00373
Lidocaine (Local Anaesthetic) Action Pathway	Drug action	SMP00398
Teniposide Action Pathway	Drug action	SMP00443
Cholesteryl ester storage disease	Disease	SMP00508
Mevalonic aciduria	Disease	SMP00510
Ibuprofen Metabolism Pathway	Drug metabolism	SMP00590
Cyclophosphamide Metabolism Pathway	Drug metabolism	SMP00604
Clopidogrel Metabolism Pathway	Drug metabolism	SMP00610
Imipramine Metabolism Pathway	Drug metabolism	SMP00625
Desipramine Metabolism Pathway	Drug metabolism	SMP00626
Nicotine Metabolism Pathway	Drug metabolism	SMP00628
Felbamate Metabolism Pathway	Drug metabolism	SMP00633
Nevirapine Metabolism Pathway	Drug metabolism	SMP00642
Trisalicylate-choline Action Pathway	Drug action	SMP00703
Androgen and Estrogen Metabolism	Metabolic	SMP00068
Pravastatin Action Pathway	Drug action	SMP00089

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

References

Synthesis Reference

Not Available

General References

Not Available

External Links

Resource	Link
HET	MHM

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1BEK

FDA label

Not Available

MSDS

Not Available

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

Property	Value	Source
Water Solubility	0.00841 mg/mL	ALOGPS
logP	5.53	ALOGPS
logP	8.17	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.77 m³·mol^-1	ChemAxon
Polarizability	69.63 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

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Not Available

Taxonomy

Classification

Not classified

Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 10:54

Structure for DB02577 (Mesoheme)