Sp-722
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Identification
- Generic Name
- Sp-722
- DrugBank Accession Number
- DB04503
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 428.414
Monoisotopic: 428.088950938 - Chemical Formula
- C17H20N2O9S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 8 more
- 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
- External Links
- PubChem Compound
- 445505
- PubChem Substance
- 46506700
- ChemSpider
- 393128
- BindingDB
- 50149202
- ChEBI
- 46068
- ChEMBL
- CHEMBL325414
- ZINC
- ZINC000003870988
- PDBe Ligand
- TP3
- PDB Entries
- 1f4f
Clinical Trials
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
Property Value Source Water Solubility 0.611 mg/mL ALOGPS logP -0.47 ALOGPS logP -0.11 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 2.4 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 178.38 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 96.72 m3·mol-1 Chemaxon Polarizability 40.21 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9074 Blood Brain Barrier + 0.6956 Caco-2 permeable - 0.7067 P-glycoprotein substrate Non-substrate 0.5713 P-glycoprotein inhibitor I Non-inhibitor 0.8988 P-glycoprotein inhibitor II Non-inhibitor 0.9596 Renal organic cation transporter Non-inhibitor 0.9004 CYP450 2C9 substrate Non-substrate 0.5865 CYP450 2D6 substrate Non-substrate 0.8156 CYP450 3A4 substrate Non-substrate 0.6244 CYP450 1A2 substrate Non-inhibitor 0.9128 CYP450 2C9 inhibitor Non-inhibitor 0.8237 CYP450 2D6 inhibitor Non-inhibitor 0.9155 CYP450 2C19 inhibitor Non-inhibitor 0.887 CYP450 3A4 inhibitor Non-inhibitor 0.9158 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.968 Ames test Non AMES toxic 0.7233 Carcinogenicity Non-carcinogens 0.8898 Biodegradation Not ready biodegradable 0.5082 Rat acute toxicity 2.1646 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9757 hERG inhibition (predictor II) Non-inhibitor 0.8834
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-02di-0104900000-fdfad092b5fd02af6051 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002r-0009500000-8dd2aa97140cf53421d7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01w0-2109000000-6226ba2573df4816e7e6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-0109100000-e765582d246ef220ddcd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9773200000-403481d094d22516edc4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gvt-5895200000-3ad8e8b413baffc2f98f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.96968 predictedDeepCCS 1.0 (2019) [M+H]+ 190.36525 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.27779 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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