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Identification
Name2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE
Accession NumberDB07988
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: 427.373
Monoisotopic: 427.019606994
Chemical FormulaC13H10F5N5O2S2
InChI KeyHZAXNPDJVFUGDS-BYPYZUCNSA-N
InChI
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
IUPAC Name
(2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
SMILES
[H][C@@](CC1=C(F)C(F)=C(F)C(F)=C1F)(NC(=O)NC1=NN=C(S)S1)C(=O)NC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Stromelysin-1ProteinunknownNot AvailableHumanP08254 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 EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5682
Blood Brain Barrier+0.8684
Caco-2 permeable-0.6009
P-glycoprotein substrateNon-substrate0.5642
P-glycoprotein inhibitor INon-inhibitor0.6967
P-glycoprotein inhibitor IINon-inhibitor0.9707
Renal organic cation transporterNon-inhibitor0.8855
CYP450 2C9 substrateNon-substrate0.7297
CYP450 2D6 substrateNon-substrate0.8206
CYP450 3A4 substrateNon-substrate0.5962
CYP450 1A2 substrateNon-inhibitor0.5661
CYP450 2C9 inhibitorInhibitor0.5808
CYP450 2D6 inhibitorNon-inhibitor0.8957
CYP450 2C19 inhibitorNon-inhibitor0.5815
CYP450 3A4 inhibitorNon-inhibitor0.7444
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6693
Ames testNon AMES toxic0.6204
CarcinogenicityNon-carcinogens0.8496
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4746 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.977
hERG inhibition (predictor II)Non-inhibitor0.712
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 Solubility0.0126 mg/mLALOGPS
logP2.78ALOGPS
logP2.17ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)6.45ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area96.01 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity89.78 m3·mol-1ChemAxon
Polarizability34.27 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
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 n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid or derivatives
  • Alpha-amino acid amide
  • Phenylpropylamine
  • Amphetamine or derivatives
  • 2-amino-5-substituted-1,3,4-thiadiazole
  • Halobenzene
  • Fluorobenzene
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • 2-amino-1,3,4-thiadiazole
  • Heteroaromatic compound
  • Thiadiazole
  • Azole
  • Urea
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Arylthiol
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
Gene Name:
MMP3
Uniprot ID:
P08254
Molecular Weight:
53976.84 Da
References
  1. 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:10592235 ]
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Drug created on September 15, 2010 15:27 / Updated on August 17, 2016 12:24