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Identification
NameFica
Accession NumberDB03384  (EXPT01514)
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: 238.281
Monoisotopic: 238.057611879
Chemical FormulaC11H11FN2OS
InChI KeyJFUIHGAGFMFNRD-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)
IUPAC Name
5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide
SMILES
FC1=CC2=C(NC(=C2)C(=O)NCCS)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Caspase-7ProteinunknownNot AvailableHumanP55210 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+0.9916
Blood Brain Barrier+0.9851
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.5941
P-glycoprotein inhibitor INon-inhibitor0.8596
P-glycoprotein inhibitor IINon-inhibitor0.9088
Renal organic cation transporterNon-inhibitor0.6881
CYP450 2C9 substrateNon-substrate0.8725
CYP450 2D6 substrateNon-substrate0.7496
CYP450 3A4 substrateNon-substrate0.6221
CYP450 1A2 substrateInhibitor0.9371
CYP450 2C9 inhibitorNon-inhibitor0.6449
CYP450 2D6 inhibitorNon-inhibitor0.8025
CYP450 2C19 inhibitorInhibitor0.5087
CYP450 3A4 inhibitorNon-inhibitor0.7658
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.828
Ames testNon AMES toxic0.7426
CarcinogenicityNon-carcinogens0.8901
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6669 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9533
hERG inhibition (predictor II)Inhibitor0.5136
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 Solubility0.0262 mg/mLALOGPS
logP2.22ALOGPS
logP1.61ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area44.89 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.69 m3·mol-1ChemAxon
Polarizability24.36 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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxamides and derivatives
Alternative Parents
Substituents
  • Indolecarboxamide derivative
  • Indole
  • Pyrrole-2-carboxylic acid or derivatives
  • Pyrrole-2-carboxamide
  • Fluorobenzene
  • Benzenoid
  • Substituted pyrrole
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Cysteine-type peptidase activity
Specific Function:
Involved in the activation cascade of caspases responsible for apoptosis execution. Cleaves and activates sterol regulatory element binding proteins (SREBPs). Proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Overexpression promotes programmed cell death.
Gene Name:
CASP7
Uniprot ID:
P55210
Molecular Weight:
34276.48 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 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23