2-Acetyl-Protoporphyrin Ix
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Identification
- Generic Name
- 2-Acetyl-Protoporphyrin Ix
- DrugBank Accession Number
- DB02949
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 634.503
Monoisotopic: 634.187862351 - Chemical Formula
- C34H34FeN4O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome c-552 Not Available Thermus 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
- 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
- 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
- External Links
- PDB Entries
- 1qyz
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 1.05 mg/mL ALOGPS logP 3.15 ALOGPS logP -2.7 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.2 Chemaxon pKa (Strongest Basic) 10.13 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 109.48 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 174.59 m3·mol-1 Chemaxon Polarizability 70.71 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 1 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 + 0.877 Blood Brain Barrier - 0.599 Caco-2 permeable - 0.5752 P-glycoprotein substrate Substrate 0.6285 P-glycoprotein inhibitor I Inhibitor 0.5936 P-glycoprotein inhibitor II Non-inhibitor 0.6067 Renal organic cation transporter Non-inhibitor 0.8532 CYP450 2C9 substrate Non-substrate 0.7658 CYP450 2D6 substrate Non-substrate 0.8223 CYP450 3A4 substrate Substrate 0.6076 CYP450 1A2 substrate Inhibitor 0.5083 CYP450 2C9 inhibitor Non-inhibitor 0.6817 CYP450 2D6 inhibitor Non-inhibitor 0.7129 CYP450 2C19 inhibitor Non-inhibitor 0.7214 CYP450 3A4 inhibitor Non-inhibitor 0.5301 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5514 Ames test Non AMES toxic 0.6164 Carcinogenicity Non-carcinogens 0.9036 Biodegradation Not ready biodegradable 0.9931 Rat acute toxicity 2.6491 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8468 hERG inhibition (predictor II) Non-inhibitor 0.8597
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsCytochrome 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52