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Identification
NameSp-876
Accession NumberDB03558  (EXPT03087)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 499.492
Monoisotopic: 499.126064725
Chemical FormulaC20H25N3O10S
InChI KeySRAHBOKVSSZEHQ-CABCVRRESA-N
InChI
InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m1/s1
IUPAC Name
(2R)-2-[(4-{[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid
SMILES
OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[[email protected]](CCC(O)=O)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Thymidylate synthaseProteinunknownNot AvailableEscherichia coli (strain K12)P0A884 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7835
Blood Brain Barrier-0.7496
Caco-2 permeable-0.7363
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8215
P-glycoprotein inhibitor IINon-inhibitor0.9364
Renal organic cation transporterNon-inhibitor0.9053
CYP450 2C9 substrateNon-substrate0.5945
CYP450 2D6 substrateNon-substrate0.82
CYP450 3A4 substrateNon-substrate0.6597
CYP450 1A2 substrateNon-inhibitor0.9466
CYP450 2C9 inhibitorNon-inhibitor0.8133
CYP450 2D6 inhibitorNon-inhibitor0.8957
CYP450 2C19 inhibitorNon-inhibitor0.8257
CYP450 3A4 inhibitorNon-inhibitor0.9474
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9734
Ames testNon AMES toxic0.6882
CarcinogenicityNon-carcinogens0.8359
BiodegradationNot ready biodegradable0.579
Rat acute toxicity2.2885 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9235
hERG inhibition (predictor II)Non-inhibitor0.7672
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.353 mg/mLALOGPS
logP-0.89ALOGPS
logP-0.98ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.58ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area207.48 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity114.23 m3·mol-1ChemAxon
Polarizability47.04 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Hippuric acid
  • Hippuric acid or derivatives
  • Alpha-amino acid amide
  • Beta amino acid or derivatives
  • Benzenesulfonamide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Benzoic acid or derivatives
  • Benzamide
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • Benzoyl
  • Amino fatty acid
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

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
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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23