Succinamide-CoA
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Identification
- Generic Name
- Succinamide-CoA
- DrugBank Accession Number
- DB03905
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 850.5565
Monoisotopic: 850.170080706 - Chemical Formula
- C25H41N8O19P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase Not Available Unknown prokaryotic organism - 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 purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside diphosphates
- Alternative Parents
- Purine ribonucleoside 3',5'-bisphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Glycosylamines / Beta amino acids and derivatives / Monosaccharide phosphates / Organic pyrophosphates / 6-aminopurines / Aminopyrimidines and derivatives / Monoalkyl phosphates show 17 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 44 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
- WZEXTLJNSXEEHK-ITIYDSSPSA-N
- InChI
- InChI=1S/C25H41N8O19P3/c1-25(2,20(39)23(40)29-6-5-15(35)28-8-7-27-14(34)3-4-16(36)37)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(38)24(50-13)33-12-32-17-21(26)30-11-31-22(17)33/h11-13,18-20,24,38-39H,3-10H2,1-2H3,(H,27,34)(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,26,30,31)(H2,41,42,43)/t13-,18-,19-,20+,24-/m1/s1
- IUPAC Name
- 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)carbamoyl]propanoic 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])CCN([H])C(=O)CCC(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446720
- PubChem Substance
- 46508917
- ChemSpider
- 394005
- ZINC
- ZINC000195757410
- PDBe Ligand
- SCO
- PDB Entries
- 1kgq
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 logP -7.5 Chemaxon pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.94 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 19 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 412.96 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 178.55 m3·mol-1 Chemaxon Polarizability 74.15 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 - 0.6703 Blood Brain Barrier - 0.8556 Caco-2 permeable - 0.7441 P-glycoprotein substrate Substrate 0.7645 P-glycoprotein inhibitor I Non-inhibitor 0.7205 P-glycoprotein inhibitor II Non-inhibitor 0.9882 Renal organic cation transporter Non-inhibitor 0.9616 CYP450 2C9 substrate Non-substrate 0.8337 CYP450 2D6 substrate Non-substrate 0.8086 CYP450 3A4 substrate Substrate 0.5748 CYP450 1A2 substrate Non-inhibitor 0.8263 CYP450 2C9 inhibitor Non-inhibitor 0.8547 CYP450 2D6 inhibitor Non-inhibitor 0.8317 CYP450 2C19 inhibitor Non-inhibitor 0.8144 CYP450 3A4 inhibitor Non-inhibitor 0.8864 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9135 Ames test Non AMES toxic 0.6927 Carcinogenicity Non-carcinogens 0.8647 Biodegradation Not ready biodegradable 0.9831 Rat acute toxicity 2.7016 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.95 hERG inhibition (predictor II) Non-inhibitor 0.6814
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 219.42924 predictedDeepCCS 1.0 (2019) [M+H]+ 221.20695 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.23924 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Unknown prokaryotic organism
- Pharmacological action
- Unknown
- General Function
- 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate n-succinyltransferase activity
- Specific Function
- Not Available
- Gene Name
- dapD
- Uniprot ID
- P56220
- Uniprot Name
- 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase
- Molecular Weight
- 29886.885 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52