NAV

Succinamide-CoA

Identification

Generic Name
Succinamide-CoA
DrugBank Accession Number
DB03905
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 850.5565
Monoisotopic: 850.170080706
Chemical Formula
C25H41N8O19P3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferaseNot AvailableUnknown 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
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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
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
PubChem Compound
446720
PubChem Substance
46508917
ChemSpider
394005
ZINC
ZINC000195757410
PDBe Ligand
SCO
PDB Entries
1kgq

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
logP-7.5Chemaxon
pKa (Strongest Acidic)0.83Chemaxon
pKa (Strongest Basic)4.94Chemaxon
Physiological Charge-5Chemaxon
Hydrogen Acceptor Count19Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area412.96 Å2Chemaxon
Rotatable Bond Count22Chemaxon
Refractivity178.55 m3·mol-1Chemaxon
Polarizability74.15 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6703
Blood Brain Barrier-0.8556
Caco-2 permeable-0.7441
P-glycoprotein substrateSubstrate0.7645
P-glycoprotein inhibitor INon-inhibitor0.7205
P-glycoprotein inhibitor IINon-inhibitor0.9882
Renal organic cation transporterNon-inhibitor0.9616
CYP450 2C9 substrateNon-substrate0.8337
CYP450 2D6 substrateNon-substrate0.8086
CYP450 3A4 substrateSubstrate0.5748
CYP450 1A2 substrateNon-inhibitor0.8263
CYP450 2C9 inhibitorNon-inhibitor0.8547
CYP450 2D6 inhibitorNon-inhibitor0.8317
CYP450 2C19 inhibitorNon-inhibitor0.8144
CYP450 3A4 inhibitorNon-inhibitor0.8864
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9135
Ames testNon AMES toxic0.6927
CarcinogenicityNon-carcinogens0.8647
BiodegradationNot ready biodegradable0.9831
Rat acute toxicity2.7016 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.95
hERG inhibition (predictor II)Non-inhibitor0.6814
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/MSsplash10-001i-0000000590-f842c73c46d848711847
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-005a-0000000490-ca3fa0fcd831e5885559
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fv-5474401950-df668f6cf7d1a085d32c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-8210000890-09f342dcc90452339f74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1139100000-a19328c08ce37f231877
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uea-4510124970-4e5d6825d9b5f078795b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.42924
predicted
DeepCCS 1.0 (2019)
[M+H]+221.20695
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.23924
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase
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
  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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52