Sinapoyl coenzyme A
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Identification
- Generic Name
- Sinapoyl coenzyme A
- DrugBank Accession Number
- DB03179
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 971.713
Monoisotopic: 971.157467109 - Chemical Formula
- C32H44N7O20P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatechol O-methyltransferase domain-containing protein 1 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
- HJGDVDUGXUSOGA-ADTMLPBESA-N
- InChI
- InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32?/m1/s1
- IUPAC Name
- {[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)C2(O)[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)C2(C)C)=CC(OC)=C1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1sus
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 3.03 mg/mL ALOGPS logP 0.43 ALOGPS logP -4.1 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 0.82 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 402.32 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 215.2 m3·mol-1 Chemaxon Polarizability 87.73 Å3 Chemaxon Number of Rings 5 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 + 0.6204 Blood Brain Barrier - 0.8547 Caco-2 permeable - 0.6307 P-glycoprotein substrate Substrate 0.8352 P-glycoprotein inhibitor I Non-inhibitor 0.7042 P-glycoprotein inhibitor II Non-inhibitor 0.9803 Renal organic cation transporter Non-inhibitor 0.9397 CYP450 2C9 substrate Non-substrate 0.6578 CYP450 2D6 substrate Non-substrate 0.7879 CYP450 3A4 substrate Substrate 0.6481 CYP450 1A2 substrate Non-inhibitor 0.7889 CYP450 2C9 inhibitor Non-inhibitor 0.7208 CYP450 2D6 inhibitor Non-inhibitor 0.8297 CYP450 2C19 inhibitor Non-inhibitor 0.7517 CYP450 3A4 inhibitor Inhibitor 0.6641 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8389 Ames test Non AMES toxic 0.611 Carcinogenicity Non-carcinogens 0.8062 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5701 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9538 hERG inhibition (predictor II) Inhibitor 0.6561
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 251.3361 predictedDeepCCS 1.0 (2019) [M+H]+ 252.9893 predictedDeepCCS 1.0 (2019) [M+Na]+ 259.15503 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- O-methyltransferase activity
- Specific Function
- Putative O-methyltransferase.
- Gene Name
- COMTD1
- Uniprot ID
- Q86VU5
- Uniprot Name
- Catechol O-methyltransferase domain-containing protein 1
- Molecular Weight
- 28808.225 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