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Identification
Name(2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide
Accession NumberDB02812  (EXPT00391)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 446.523
Monoisotopic: 446.17362404
Chemical FormulaC20H26N6O4S
InChI KeyInChIKey=VXDAVYUFYPFGDX-CFVMTHIKSA-N
InChI
InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1
IUPAC Name
(2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILES
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)C1=NC2=C(S1)C=CC=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acid Amides
Alternative parentsBenzothiazoles; Pyrrolidinecarboxamides; Benzene and Substituted Derivatives; Thiazoles; Tertiary Carboxylic Acid Amides; Secondary Carboxylic Acid Amides; Tertiary Amines; Ketones; Guanidines; Secondary Alcohols; Polyamines; Enolates; Carboxylic Acids; Amidines
Substituents1,3-benzothiazole; pyrrolidine-2-carboxamide; pyrrolidine carboxylic acid or derivative; benzene; tertiary carboxylic acid amide; azole; pyrrolidine; thiazole; carboxamide group; tertiary amine; guanidine; secondary carboxylic acid amide; ketone; secondary alcohol; amidine; polyamine; enolate; carboxylic acid; amine; carbonyl group; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids.
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 + 0.9003
Blood Brain Barrier - 0.886
Caco-2 permeable - 0.804
P-glycoprotein substrate Substrate 0.8239
P-glycoprotein inhibitor I Non-inhibitor 0.9212
P-glycoprotein inhibitor II Non-inhibitor 0.8726
Renal organic cation transporter Non-inhibitor 0.6401
CYP450 2C9 substrate Non-substrate 0.702
CYP450 2D6 substrate Non-substrate 0.7862
CYP450 3A4 substrate Non-substrate 0.54
CYP450 1A2 substrate Non-inhibitor 0.7214
CYP450 2C9 substrate Non-inhibitor 0.7349
CYP450 2D6 substrate Non-inhibitor 0.888
CYP450 2C19 substrate Non-inhibitor 0.6851
CYP450 3A4 substrate Non-inhibitor 0.6974
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7459
Ames test Non AMES toxic 0.6824
Carcinogenicity Non-carcinogens 0.8778
Biodegradation Not ready biodegradable 0.9723
Rat acute toxicity 2.5098 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9665
hERG inhibition (predictor II) Non-inhibitor 0.6539
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.34e-01 g/lALOGPS
logP0.1ALOGPS
logP-1.1ChemAxon
logS-3.5ALOGPS
pKa (strongest acidic)12.37ChemAxon
pKa (strongest basic)11.72ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count5ChemAxon
polar surface area161.5ChemAxon
rotatable bond count8ChemAxon
refractivity124.04ChemAxon
polarizability46.65ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936500
PubChem Substance46509114
HETABB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 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
  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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19