Identification
- Generic Name
- Dimethyl Propionate Ester Heme
- DrugBank Accession Number
- DB04009
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dimethyl Propionate Ester Heme (DB04009)
- Weight
- Average: 644.54
Monoisotopic: 644.208597793 - Chemical Formula
- C36H36FeN4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome b5 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BKKVXUGDBLTOLY-YPFLCKFZSA-N
- InChI
- InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;
- IUPAC Name
- methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-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),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate
- SMILES
- COC(=O)CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5N6C(=CC7=C(C)C(CCC(=O)OC)=C8C=C1N2[Fe@@]6(N78)N34)C(C)=C5C=C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1mny
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 0.235 mg/mL ALOGPS logP 4.38 ALOGPS logP 8.23 Chemaxon logS -3.4 ALOGPS pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 72.32 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 179.31 m3·mol-1 Chemaxon Polarizability 74.18 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 + 0.9308 Blood Brain Barrier + 0.8706 Caco-2 permeable - 0.5233 P-glycoprotein substrate Substrate 0.5269 P-glycoprotein inhibitor I Inhibitor 0.8107 P-glycoprotein inhibitor II Inhibitor 0.6244 Renal organic cation transporter Non-inhibitor 0.7755 CYP450 2C9 substrate Non-substrate 0.7346 CYP450 2D6 substrate Non-substrate 0.8194 CYP450 3A4 substrate Substrate 0.6472 CYP450 1A2 substrate Non-inhibitor 0.5313 CYP450 2C9 inhibitor Non-inhibitor 0.6264 CYP450 2D6 inhibitor Non-inhibitor 0.8109 CYP450 2C19 inhibitor Non-inhibitor 0.6072 CYP450 3A4 inhibitor Non-inhibitor 0.5846 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.756 Ames test Non AMES toxic 0.6063 Carcinogenicity Non-carcinogens 0.9157 Biodegradation Not ready biodegradable 0.9963 Rat acute toxicity 2.7694 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8645 hERG inhibition (predictor II) Non-inhibitor 0.9117
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
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Cytochrome b5 is a membrane bound hemoprotein which function as an electron carrier for several membrane bound oxygenases.
- Gene Name
- CYB5A
- Uniprot ID
- P00167
- Uniprot Name
- Cytochrome b5
- Molecular Weight
- 15329.985 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52