Siroheme
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Identification
- Generic Name
- Siroheme
- DrugBank Accession Number
- DB02832
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 914.645
Monoisotopic: 914.194523449 - Chemical Formula
- C42H42FeN4O16
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USulfite reductase [NADPH] hemoprotein beta-component Not Available Escherichia coli (strain K12) - 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
- 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 / Heteroaromatic compounds / Organic transition metal salts / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic zwitterions / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Metallotetrapyrrole skeleton / Organic nitrogen compound / Organic oxide show 9 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 52553-42-1
- InChI Key
- PGYXHNRRBJLFEV-NBUGCWMUSA-N
- InChI
- InChI=1S/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1
- IUPAC Name
- 3-[(1R,5S,10S)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-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-3,6,8,11,13,15,17,19,21(24)-nonaen-4-yl]propanoic acid
- SMILES
- C[C@@]1(CC(O)=O)C2=CC3=C(CC(O)=O)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C8=CC(N2[Fe@]6(N34)N78)=C1CCC(O)=O)C(CC(O)=O)=C5CCC(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1aop / 1zj8 / 1zj9 / 2akj / 2aop / 2gep / 2v4j / 2xsj / 3aop / 3b0g … show 43 more
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 0.296 mg/mL ALOGPS logP 1.54 ALOGPS logP -0.61 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 2.62 Chemaxon Physiological Charge -7 Chemaxon Hydrogen Acceptor Count 19 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 313.05 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 218.95 m3·mol-1 Chemaxon Polarizability 91.46 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
Property Value Probability Human Intestinal Absorption + 0.9835 Blood Brain Barrier + 0.6498 Caco-2 permeable - 0.5802 P-glycoprotein substrate Substrate 0.7518 P-glycoprotein inhibitor I Non-inhibitor 0.5483 P-glycoprotein inhibitor II Non-inhibitor 0.8378 Renal organic cation transporter Non-inhibitor 0.8638 CYP450 2C9 substrate Non-substrate 0.7768 CYP450 2D6 substrate Non-substrate 0.8338 CYP450 3A4 substrate Substrate 0.5827 CYP450 1A2 substrate Non-inhibitor 0.5863 CYP450 2C9 inhibitor Non-inhibitor 0.7171 CYP450 2D6 inhibitor Non-inhibitor 0.8055 CYP450 2C19 inhibitor Non-inhibitor 0.7777 CYP450 3A4 inhibitor Inhibitor 0.5405 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6481 Ames test Non AMES toxic 0.6343 Carcinogenicity Non-carcinogens 0.9238 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6887 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8394 hERG inhibition (predictor II) Non-inhibitor 0.8744
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Sulfite reductase (nadph) activity
- Specific Function
- Component of the sulfite reductase complex that catalyzes the 6-electron reduction of sulfite to sulfide. This is one of several activities required for the biosynthesis of L-cysteine from sulfate.
- Gene Name
- cysI
- Uniprot ID
- P17846
- Uniprot Name
- Sulfite reductase [NADPH] hemoprotein beta-component
- Molecular Weight
- 63997.615 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52