Mesobiliverdin IV alpha
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Identification
- Generic Name
- Mesobiliverdin IV alpha
- DrugBank Accession Number
- DB04363
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 586.678
Monoisotopic: 586.279134968 - Chemical Formula
- C33H38N4O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFlavin reductase (NADPH) Not Available Humans - 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 tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Tetrapyrroles and derivatives
- Sub Class
- Not Available
- Direct Parent
- Tetrapyrroles and derivatives
- Alternative Parents
- Dipyrrins / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Cyclic carboximidic acids / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic carboximidic acid / Dicarboxylic acid or derivatives / Dipyrrin / Heteroaromatic compound / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OJKQMHYPQBCGFM-BMHFDQIVSA-N
- InChI
- InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15-
- IUPAC Name
- 3-[(2Z)-2-{[4-(2-carboxyethyl)-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-1H-pyrrol-2-yl]methylidene}-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-2H-pyrrol-4-yl]propanoic acid
- SMILES
- [H]N1C(=O)C(C)=C(CC)\C1=C\C1=N\C(=C/C2=C(C)C(CCC(O)=O)=C(\C=C3/N([H])C(=O)C(C)=C3CC)N2[H])\C(C)=C1CCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704277
- PubChem Substance
- 46508213
- ChemSpider
- 16744098
- ZINC
- ZINC000103549499
- PDBe Ligand
- MBV
- PDB Entries
- 1he3
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 0.0239 mg/mL ALOGPS logP 3.8 ALOGPS logP 1.09 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.77 Chemaxon pKa (Strongest Basic) 5.88 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 160.95 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 169.27 m3·mol-1 Chemaxon Polarizability 65.89 Å3 Chemaxon Number of Rings 4 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 + 0.595 Blood Brain Barrier - 0.606 Caco-2 permeable - 0.8598 P-glycoprotein substrate Substrate 0.6305 P-glycoprotein inhibitor I Non-inhibitor 0.8316 P-glycoprotein inhibitor II Non-inhibitor 0.8691 Renal organic cation transporter Non-inhibitor 0.9037 CYP450 2C9 substrate Non-substrate 0.7309 CYP450 2D6 substrate Non-substrate 0.8472 CYP450 3A4 substrate Substrate 0.5498 CYP450 1A2 substrate Inhibitor 0.5247 CYP450 2C9 inhibitor Inhibitor 0.5201 CYP450 2D6 inhibitor Non-inhibitor 0.8713 CYP450 2C19 inhibitor Non-inhibitor 0.7324 CYP450 3A4 inhibitor Non-inhibitor 0.7408 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7828 Ames test Non AMES toxic 0.7299 Carcinogenicity Non-carcinogens 0.9211 Biodegradation Not ready biodegradable 0.9661 Rat acute toxicity 2.5880 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9955 hERG inhibition (predictor II) Non-inhibitor 0.8785
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 256.5145 predictedDeepCCS 1.0 (2019) [M+H]+ 258.3394 predictedDeepCCS 1.0 (2019) [M+Na]+ 263.97598 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFlavin reductase (NADPH)
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Riboflavin reductase (nadph) activity
- Specific Function
- Broad specificity oxidoreductase that catalyzes the NADPH-dependent reduction of a variety of flavins, such as riboflavin, FAD or FMN, biliverdins, methemoglobin and PQQ (pyrroloquinoline quinone)....
- Gene Name
- BLVRB
- Uniprot ID
- P30043
- Uniprot Name
- Flavin reductase (NADPH)
- Molecular Weight
- 22119.215 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52