NAV

N-Succinyl Methionine

Identification

Generic Name
N-Succinyl Methionine
DrugBank Accession Number
DB04511
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 249.284
Monoisotopic: 249.067093285
Chemical Formula
C9H15NO5S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UN-acylamino acid racemaseNot AvailableAmycolatopsis sp.
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 methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Methionine and derivatives
Alternative Parents
N-acyl-alpha amino acids / Thia fatty acids / N-acyl amines / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides / Sulfenyl compounds / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Dialkylthioether / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl / Fatty amide / Hydrocarbon derivative
show 15 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CZFFMUMOBDIXJU-ZCFIWIBFSA-N
InChI
InChI=1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1
IUPAC Name
(2R)-2-(3-carboxypropanamido)-4-(methylsulfanyl)butanoic acid
SMILES
[H][C@](CCSC)(NC(=O)CCC(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
448581
PubChem Substance
46504882
ChemSpider
395339
ZINC
ZINC000002043758
PDBe Ligand
SMG
PDB Entries
1sjc

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 Solubility2.31 mg/mLALOGPS
logP-0.41ALOGPS
logP-0.28Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)3.54Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area103.7 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity57.92 m3·mol-1Chemaxon
Polarizability24.65 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8366
Blood Brain Barrier+0.9115
Caco-2 permeable-0.7095
P-glycoprotein substrateNon-substrate0.5561
P-glycoprotein inhibitor INon-inhibitor0.8985
P-glycoprotein inhibitor IINon-inhibitor0.988
Renal organic cation transporterNon-inhibitor0.9378
CYP450 2C9 substrateNon-substrate0.7673
CYP450 2D6 substrateNon-substrate0.8134
CYP450 3A4 substrateNon-substrate0.5738
CYP450 1A2 substrateNon-inhibitor0.9028
CYP450 2C9 inhibitorNon-inhibitor0.9136
CYP450 2D6 inhibitorNon-inhibitor0.9595
CYP450 2C19 inhibitorNon-inhibitor0.9268
CYP450 3A4 inhibitorNon-inhibitor0.9645
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9958
Ames testNon AMES toxic0.8392
CarcinogenicityNon-carcinogens0.9652
BiodegradationReady biodegradable0.7854
Rat acute toxicity1.6438 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.983
hERG inhibition (predictor II)Non-inhibitor0.9725
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udl-6950000000-7875f5f54e90c75041f7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0940000000-b6e0ec77a12f354fe9c6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3890000000-8a1f46c53c40e7f1ad7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9300000000-76eee17fff94a4302edf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-419e0f8566b3b181be24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-4a39218686f53739161d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-9600000000-96be4203f1cd93413998
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.1059704
predicted
DarkChem Lite v0.1.0
[M-H]-148.51595
predicted
DeepCCS 1.0 (2019)
[M+H]+164.3463704
predicted
DarkChem Lite v0.1.0
[M+H]+150.87398
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.4099704
predicted
DarkChem Lite v0.1.0
[M+Na]+156.96858
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. N-acylamino acid racemase
Kind
Protein
Organism
Amycolatopsis sp.
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Aaar
Uniprot ID
Q44244
Uniprot Name
o-succinylbenzoate synthase
Molecular Weight
39406.005 Da
References
  1. 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