4-(N,N-Dimethylamino)cinnamoyl-CoA
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Identification
- Generic Name
- 4-(N,N-Dimethylamino)cinnamoyl-CoA
- DrugBank Accession Number
- DB04117
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 940.745
Monoisotopic: 940.199272344 - Chemical Formula
- C32H47N8O17P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnoyl-CoA hydratase, mitochondrial 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 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl thioesters
- Direct Parent
- 2-enoyl CoAs
- Alternative Parents
- Acyl CoAs / Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Cinnamic acids and derivatives / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates show 23 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole show 54 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
- WWUPGKDRUIPTRA-XITLLWRLSA-N
- InChI
- InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25-,26-,27+,31-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSC(=O)\C=C\C4=CC=C(C=C4)N(C)C)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445461
- PubChem Substance
- 46505326
- ChemSpider
- 393098
- ZINC
- ZINC000195757170
- PDBe Ligand
- DAK
- PDB Entries
- 1ey3
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 2.59 mg/mL ALOGPS logP 0.37 ALOGPS logP -5.1 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 0.82 Chemaxon pKa (Strongest Basic) 5.09 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 366.87 Å2 Chemaxon Rotatable Bond Count 23 Chemaxon Refractivity 217.05 m3·mol-1 Chemaxon Polarizability 86.66 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 + 0.8716 Blood Brain Barrier - 0.9009 Caco-2 permeable - 0.676 P-glycoprotein substrate Substrate 0.8652 P-glycoprotein inhibitor I Inhibitor 0.5548 P-glycoprotein inhibitor II Non-inhibitor 0.9588 Renal organic cation transporter Non-inhibitor 0.9431 CYP450 2C9 substrate Non-substrate 0.7006 CYP450 2D6 substrate Non-substrate 0.7858 CYP450 3A4 substrate Substrate 0.6757 CYP450 1A2 substrate Non-inhibitor 0.7931 CYP450 2C9 inhibitor Non-inhibitor 0.7542 CYP450 2D6 inhibitor Non-inhibitor 0.8447 CYP450 2C19 inhibitor Non-inhibitor 0.7697 CYP450 3A4 inhibitor Non-inhibitor 0.5897 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9258 Ames test Non AMES toxic 0.6323 Carcinogenicity Non-carcinogens 0.8366 Biodegradation Not ready biodegradable 0.9967 Rat acute toxicity 2.6206 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9212 hERG inhibition (predictor II) Inhibitor 0.6676
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.17249 predictedDeepCCS 1.0 (2019) [M+H]+ 225.27759 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.93947 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEnoyl-CoA hydratase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Enoyl-coa hydratase activity
- Specific Function
- Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
- Gene Name
- ECHS1
- Uniprot ID
- P30084
- Uniprot Name
- Enoyl-CoA hydratase, mitochondrial
- Molecular Weight
- 31387.085 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