NAV

N-Succinyl Phenylglycine

Identification

Generic Name
N-Succinyl Phenylglycine
DrugBank Accession Number
DB03299
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 251.2353
Monoisotopic: 251.079372531
Chemical Formula
C12H13NO5
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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids
Alternative Parents
N-acyl amines / Dicarboxylic acids and derivatives / Benzene and substituted derivatives / Secondary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acyl / Fatty amide / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GQFHIYFXQQEWME-LLVKDONJSA-N
InChI
InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1
IUPAC Name
3-{[(R)-carboxy(phenyl)methyl]carbamoyl}propanoic acid
SMILES
[H][C@](NC(=O)CCC(O)=O)(C(O)=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
448582
PubChem Substance
46507456
ChemSpider
395340
PDBe Ligand
NPG
PDB Entries
1sjd

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 Solubility1.19 mg/mLALOGPS
logP0.41ALOGPS
logP0.43Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.46Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area103.7 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity60.7 m3·mol-1Chemaxon
Polarizability23.99 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6717
Blood Brain Barrier+0.912
Caco-2 permeable-0.7186
P-glycoprotein substrateNon-substrate0.7
P-glycoprotein inhibitor INon-inhibitor0.9772
P-glycoprotein inhibitor IINon-inhibitor0.9909
Renal organic cation transporterNon-inhibitor0.9451
CYP450 2C9 substrateNon-substrate0.8155
CYP450 2D6 substrateNon-substrate0.876
CYP450 3A4 substrateNon-substrate0.6981
CYP450 1A2 substrateNon-inhibitor0.9405
CYP450 2C9 inhibitorNon-inhibitor0.9753
CYP450 2D6 inhibitorNon-inhibitor0.9264
CYP450 2C19 inhibitorNon-inhibitor0.9621
CYP450 3A4 inhibitorNon-inhibitor0.9547
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9907
Ames testNon AMES toxic0.9381
CarcinogenicityNon-carcinogens0.9546
BiodegradationReady biodegradable0.929
Rat acute toxicity1.3465 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9826
hERG inhibition (predictor II)Non-inhibitor0.9789
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-MSsplash10-0btl-5950000000-65b5906dbf43588facaf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0920000000-05fca79f72edb3d27572
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6y-9610000000-de2e3906eca10f985646
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-6900000000-6e5473b3842ade7f7ec1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pi3-9600000000-b3a8e0d86abd84be6dba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-4900000000-b90c041ecf6665bafa4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-60fda5473a041888cf1a
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]-152.27922
predicted
DeepCCS 1.0 (2019)
[M+H]+154.67488
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.75931
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