NAV

Sp-722

Identification

Generic Name
Sp-722
DrugBank Accession Number
DB04503
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 428.414
Monoisotopic: 428.088950938
Chemical Formula
C17H20N2O9S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot AvailableEscherichia coli (strain K12)
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 glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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
Glutamic acid and derivatives
Alternative Parents
Proline and derivatives / N-acyl-alpha amino acids / Hippuric acids / Benzenesulfonamides / Tricarboxylic acids and derivatives / Benzenesulfonyl compounds / Pyrrolidine carboxylic acids / Benzoyl derivatives / Organosulfonamides / Sulfonyls
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Substituents
Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonyl group / Carboxamide group
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, pyrrolidinemonocarboxylic acid, N-acylpyrrolidine, D-proline derivative, N-acyl-L-glutamic acid (CHEBI:46068)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NDDOUBGQRWFVQM-QWHCGFSZSA-N
InChI
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
IUPAC Name
(2S)-2-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid
SMILES
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCC[C@]1([H])C(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
445505
PubChem Substance
46506700
ChemSpider
393128
BindingDB
50149202
ChEBI
46068
ChEMBL
CHEMBL325414
ZINC
ZINC000003870988
PDBe Ligand
TP3
PDB Entries
1f4f

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 Solubility0.611 mg/mLALOGPS
logP-0.47ALOGPS
logP-0.11Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)2.4Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area178.38 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity96.72 m3·mol-1Chemaxon
Polarizability40.21 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9074
Blood Brain Barrier+0.6956
Caco-2 permeable-0.7067
P-glycoprotein substrateNon-substrate0.5713
P-glycoprotein inhibitor INon-inhibitor0.8988
P-glycoprotein inhibitor IINon-inhibitor0.9596
Renal organic cation transporterNon-inhibitor0.9004
CYP450 2C9 substrateNon-substrate0.5865
CYP450 2D6 substrateNon-substrate0.8156
CYP450 3A4 substrateNon-substrate0.6244
CYP450 1A2 substrateNon-inhibitor0.9128
CYP450 2C9 inhibitorNon-inhibitor0.8237
CYP450 2D6 inhibitorNon-inhibitor0.9155
CYP450 2C19 inhibitorNon-inhibitor0.887
CYP450 3A4 inhibitorNon-inhibitor0.9158
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.968
Ames testNon AMES toxic0.7233
CarcinogenicityNon-carcinogens0.8898
BiodegradationNot ready biodegradable0.5082
Rat acute toxicity2.1646 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9757
hERG inhibition (predictor II)Non-inhibitor0.8834
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/MSsplash10-02di-0104900000-fdfad092b5fd02af6051
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-0009500000-8dd2aa97140cf53421d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01w0-2109000000-6226ba2573df4816e7e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0109100000-e765582d246ef220ddcd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9773200000-403481d094d22516edc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gvt-5895200000-3ad8e8b413baffc2f98f
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]-187.96968
predicted
DeepCCS 1.0 (2019)
[M+H]+190.36525
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.27779
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thymidylate synthase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Thymidylate synthase activity
Specific Function
Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
Gene Name
thyA
Uniprot ID
P0A884
Uniprot Name
Thymidylate synthase
Molecular Weight
30479.475 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