NAV

2-Acetyl-Protoporphyrin Ix

Identification

Generic Name
2-Acetyl-Protoporphyrin Ix
DrugBank Accession Number
DB02949
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 634.503
Monoisotopic: 634.187862351
Chemical Formula
C34H34FeN4O5
Synonyms
Not Available
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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
UCytochrome c-552Not AvailableThermus thermophilus
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrapyrroles and derivatives
Sub Class
Metallotetrapyrroles
Direct Parent
Metallotetrapyrroles
Alternative Parents
Substituted pyrroles / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Organic transition metal salts / Enols / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic zwitterions
show 3 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Enol / Heteroaromatic compound / Hydrocarbon derivative / Metallotetrapyrrole skeleton
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JCECKEHNPXVLGS-SJHVGCKASA-N
InChI
InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1
IUPAC Name
3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
SMILES
CC1=C2C=C3[C@@H](C(O)=C)C(C)=C4C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe@@]6(N34)N78)C(CCC(O)=O)=C5C

References

General References
Not Available
PubChem Compound
17754017
PubChem Substance
46505245
ChemSpider
25057409
PDBe Ligand
HCO
PDB Entries
1qyz

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 Solubility1.05 mg/mLALOGPS
logP3.15ALOGPS
logP-2.7Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.2Chemaxon
pKa (Strongest Basic)10.13Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area109.48 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity174.59 m3·mol-1Chemaxon
Polarizability70.71 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.877
Blood Brain Barrier-0.599
Caco-2 permeable-0.5752
P-glycoprotein substrateSubstrate0.6285
P-glycoprotein inhibitor IInhibitor0.5936
P-glycoprotein inhibitor IINon-inhibitor0.6067
Renal organic cation transporterNon-inhibitor0.8532
CYP450 2C9 substrateNon-substrate0.7658
CYP450 2D6 substrateNon-substrate0.8223
CYP450 3A4 substrateSubstrate0.6076
CYP450 1A2 substrateInhibitor0.5083
CYP450 2C9 inhibitorNon-inhibitor0.6817
CYP450 2D6 inhibitorNon-inhibitor0.7129
CYP450 2C19 inhibitorNon-inhibitor0.7214
CYP450 3A4 inhibitorNon-inhibitor0.5301
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5514
Ames testNon AMES toxic0.6164
CarcinogenicityNon-carcinogens0.9036
BiodegradationNot ready biodegradable0.9931
Rat acute toxicity2.6491 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8468
hERG inhibition (predictor II)Non-inhibitor0.8597
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. Cytochrome c-552
Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This monoheme basic protein appears to function as an electron donor to cytochrome oxidase in T.thermophilus.
Gene Name
cycA
Uniprot ID
P04164
Uniprot Name
Cytochrome c-552
Molecular Weight
14172.51 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 June 12, 2020 16:52