NAV

Sinapoyl coenzyme A

Identification

Generic Name
Sinapoyl coenzyme A
DrugBank Accession Number
DB03179
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 971.713
Monoisotopic: 971.157467109
Chemical Formula
C32H44N7O20P3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCatechol O-methyltransferase domain-containing protein 1Not AvailableHumans
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
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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
PubChem Compound
131704232
PubChem Substance
46505189
ChemSpider
64873366
PDBe Ligand
SPF
PDB Entries
1sus

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility3.03 mg/mLALOGPS
logP0.43ALOGPS
logP-4.1Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.82Chemaxon
pKa (Strongest Basic)4.89Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count20Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area402.32 Å2Chemaxon
Rotatable Bond Count22Chemaxon
Refractivity215.2 m3·mol-1Chemaxon
Polarizability87.73 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6204
Blood Brain Barrier-0.8547
Caco-2 permeable-0.6307
P-glycoprotein substrateSubstrate0.8352
P-glycoprotein inhibitor INon-inhibitor0.7042
P-glycoprotein inhibitor IINon-inhibitor0.9803
Renal organic cation transporterNon-inhibitor0.9397
CYP450 2C9 substrateNon-substrate0.6578
CYP450 2D6 substrateNon-substrate0.7879
CYP450 3A4 substrateSubstrate0.6481
CYP450 1A2 substrateNon-inhibitor0.7889
CYP450 2C9 inhibitorNon-inhibitor0.7208
CYP450 2D6 inhibitorNon-inhibitor0.8297
CYP450 2C19 inhibitorNon-inhibitor0.7517
CYP450 3A4 inhibitorInhibitor0.6641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8389
Ames testNon AMES toxic0.611
CarcinogenicityNon-carcinogens0.8062
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5701 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9538
hERG inhibition (predictor II)Inhibitor0.6561
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0010000009-7bfaae04e8617aa3c132
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0010000349-4cb361557c45449d376c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0032001039-12a6ac58b800e949df4a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kms-1030000349-616fdd074a0779c5b170
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1131900001-6313e95eaf59b41930b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dm-2100400579-f94a984984419e1011ae
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-251.3361
predicted
DeepCCS 1.0 (2019)
[M+H]+252.9893
predicted
DeepCCS 1.0 (2019)
[M+Na]+259.15503
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Catechol O-methyltransferase domain-containing protein 1
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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