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Identification
NameSp-876
Accession NumberDB03558  (EXPT03087)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot 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]pyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
SMILES
OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentHybrid Peptides
Alternative parentsN-acyl-alpha Amino Acids; Hippuric Acid Derivatives; Alpha Amino Acid Amides; Beta Amino Acids and Derivatives; Benzenesulfonamides; Tricarboxylic Acids and Derivatives; Pyrrolidinecarboxamides; Benzoyl Derivatives; Amino Fatty Acids; Sulfonyls; Sulfonamides; Secondary Carboxylic Acid Amides; Polyols; Polyamines; Carboxylic Acids; Enolates
Substituentsn-acyl-alpha-amino acid; n-acyl-alpha amino acid or derivative; hippurate; alpha-amino acid amide; beta amino acid or derivative; alpha-amino acid or derivative; benzenesulfonamide; benzamide; tricarboxylic acid derivative; pyrrolidine-2-carboxamide; benzoyl; pyrrolidine carboxylic acid or derivative; benzene; sulfonamide; pyrrolidine; sulfonyl; sulfonic acid derivative; carboxamide group; secondary carboxylic acid amide; polyol; carboxylic acid; polyamine; enolate; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.7835
Blood Brain Barrier - 0.7496
Caco-2 permeable - 0.7363
P-glycoprotein substrate Substrate 0.5
P-glycoprotein inhibitor I Non-inhibitor 0.8215
P-glycoprotein inhibitor II Non-inhibitor 0.9364
Renal organic cation transporter Non-inhibitor 0.9053
CYP450 2C9 substrate Non-substrate 0.5945
CYP450 2D6 substrate Non-substrate 0.82
CYP450 3A4 substrate Non-substrate 0.6597
CYP450 1A2 substrate Non-inhibitor 0.9466
CYP450 2C9 substrate Non-inhibitor 0.8133
CYP450 2D6 substrate Non-inhibitor 0.8957
CYP450 2C19 substrate Non-inhibitor 0.8257
CYP450 3A4 substrate Non-inhibitor 0.9474
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9734
Ames test Non AMES toxic 0.6882
Carcinogenicity Non-carcinogens 0.8359
Biodegradation Not ready biodegradable 0.579
Rat acute toxicity 2.2885 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9235
hERG inhibition (predictor II) Non-inhibitor 0.7672
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.353ALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936716
PubChem Substance46504915
HETTP4
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Thymidylate synthase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Thymidylate synthase P0A884 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21