Identification

Name
Fica
Accession Number
DB03384  (EXPT01514)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 238.281
Monoisotopic: 238.057611879
Chemical Formula
C11H11FN2OS
InChI Key
JFUIHGAGFMFNRD-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCaspase-7Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
448573
PubChem Substance
46506644
ChemSpider
395331
HET
FXN
PDB Entries
1shl

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolecarboxylic acids and derivatives
Direct Parent
Indolecarboxamides and derivatives
Alternative Parents
Indoles / Pyrrole carboxamides / 2-heteroaryl carboxamides / Substituted pyrroles / Aryl fluorides / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Alkylthiols / Azacyclic compounds
show 6 more
Substituents
Indolecarboxamide derivative / Indole / 2-heteroaryl carboxamide / Pyrrole-2-carboxamide / Pyrrole-2-carboxylic acid or derivatives / Aryl halide / Benzenoid / Substituted pyrrole / Aryl fluoride / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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-ribos...
Gene Name
CASP7
Uniprot ID
P55210
Uniprot Name
Caspase-7
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]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:27