2-carboxypropyl-coenzyme A
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Identification
- Generic Name
- 2-carboxypropyl-coenzyme A
- DrugBank Accession Number
- DB03117
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 853.623
Monoisotopic: 853.151987801 - Chemical Formula
- C25H42N7O18P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethylmalonyl-CoA decarboxylase 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as s-alkyl-coas. These are alkyl sulfides consisting of coenzyme A that carries an S-alkyl substituent.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- S-alkyl-CoAs
- Sub Class
- Not Available
- Direct Parent
- S-alkyl-CoAs
- Alternative Parents
- Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Beta amino acids and derivatives / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Organic pyrophosphates / Aminopyrimidines and derivatives show 20 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 49 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
- YLEVKEKTOJAHCY-UQCJFRAESA-N
- InChI
- InChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
- IUPAC Name
- (2R)-3-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methylpropanoic 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[C@H](C)C(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449598
- PubChem Substance
- 46505203
- ChemSpider
- 396076
- ZINC
- ZINC000195757956
- PDBe Ligand
- 2CP
- PDB Entries
- 1ef9 / 7req
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 3.9 mg/mL ALOGPS logP -0.63 ALOGPS logP -5.4 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.98 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 383.86 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 182.8 m3·mol-1 Chemaxon Polarizability 76.17 Å3 Chemaxon Number of Rings 3 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 + 0.5266 Blood Brain Barrier - 0.9105 Caco-2 permeable - 0.7031 P-glycoprotein substrate Substrate 0.796 P-glycoprotein inhibitor I Non-inhibitor 0.6172 P-glycoprotein inhibitor II Non-inhibitor 0.9732 Renal organic cation transporter Non-inhibitor 0.9674 CYP450 2C9 substrate Non-substrate 0.8281 CYP450 2D6 substrate Non-substrate 0.7969 CYP450 3A4 substrate Substrate 0.6166 CYP450 1A2 substrate Non-inhibitor 0.8086 CYP450 2C9 inhibitor Non-inhibitor 0.8 CYP450 2D6 inhibitor Non-inhibitor 0.8295 CYP450 2C19 inhibitor Non-inhibitor 0.7773 CYP450 3A4 inhibitor Non-inhibitor 0.7087 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9102 Ames test Non AMES toxic 0.6446 Carcinogenicity Non-carcinogens 0.838 Biodegradation Not ready biodegradable 0.992 Rat acute toxicity 2.6904 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9331 hERG inhibition (predictor II) Non-inhibitor 0.5565
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.58061 predictedDeepCCS 1.0 (2019) [M+H]+ 227.279 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.43596 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethylmalonyl-CoA decarboxylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Methylmalonyl-coa decarboxylase activity
- Specific Function
- Catalyzes the decarboxylation of methylmalonyl-CoA to propionyl-CoA. Could be part of a pathway that converts succinate to propionate.
- Gene Name
- scpB
- Uniprot ID
- P52045
- Uniprot Name
- Methylmalonyl-CoA decarboxylase
- Molecular Weight
- 29172.33 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52