Fica

Identification

Generic Name
Fica
DrugBank Accession Number
DB03384
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 238.281
Monoisotopic: 238.057611879
Chemical Formula
C11H11FN2OS
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCaspase-7Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
2-heteroaryl carboxamide / Alkylthiol / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
448573
PubChem Substance
46506644
ChemSpider
395331
ZINC
ZINC000005889384
PDBe Ligand
FXN
Wikipedia
Federal_Insurance_Contributions_Act_tax
PDB Entries
1shl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)-1.3Chemaxon
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-MSsplash10-03di-2920000000-842526b06f054f536eed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-f49c5a22286abb737e21
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9840000000-916f6b721d69e4fd5d0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01rl-9560000000-705aabb7450c49cde4ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-d76a0f86adf6238658f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-462b5072a31edbde2497
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-8b49931de579a92988e6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-151.75822
predicted
DeepCCS 1.0 (2019)
[M+H]+154.1538
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.18153
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52