Identification
NameFKB-001
Accession NumberDB02888  (EXPT00001)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 624.7146
Monoisotopic: 624.301093496
Chemical FormulaC35H42F2N2O6
InChI KeyNBYCDVVSYOMFMS-VMPREFPWSA-N
InChI
InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
IUPAC Name
(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILES
COC1=CC(=CC(OC)=C1OC)C(F)(F)C(=O)N1CCCC[[email protected]]1C(=O)O[[email protected]@H](CCCC1=CC=CC=C1)CCCC1=CN=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Peptidyl-prolyl cis-trans isomerase FKBP1AProteinunknownNot AvailableHumanP62942 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000295 mg/mLALOGPS
logP6ALOGPS
logP6.88ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area87.19 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity165.88 m3·mol-1ChemAxon
Polarizability64.55 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7838
Blood Brain Barrier+0.8969
Caco-2 permeable+0.6089
P-glycoprotein substrateSubstrate0.5097
P-glycoprotein inhibitor IInhibitor0.706
P-glycoprotein inhibitor IIInhibitor0.8237
Renal organic cation transporterNon-inhibitor0.71
CYP450 2C9 substrateNon-substrate0.8305
CYP450 2D6 substrateNon-substrate0.8016
CYP450 3A4 substrateSubstrate0.7234
CYP450 1A2 substrateNon-inhibitor0.7623
CYP450 2C9 inhibitorInhibitor0.5361
CYP450 2D6 inhibitorNon-inhibitor0.9729
CYP450 2C19 inhibitorInhibitor0.6369
CYP450 3A4 inhibitorNon-inhibitor0.6417
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.759
Ames testNon AMES toxic0.7922
CarcinogenicityNon-carcinogens0.9103
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6700 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9926
hERG inhibition (predictor II)Inhibitor0.5654
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentAlpha amino acid esters
Alternative ParentsPhenylacetamides / N-acylpiperidines / Piperidinecarboxylic acids / Anisoles / Methoxybenzenes / Phenoxy compounds / Alkyl aryl ethers / Pyridines and derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds
SubstituentsAlpha-amino acid ester / Phenylacetamide / N-acyl-piperidine / Piperidinecarboxylic acid / Anisole / Phenoxy compound / Phenol ether / Methoxybenzene / Alkyl aryl ether / Monocyclic benzene moiety
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorsorganofluorine compound (CHEBI:39485 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Type i transforming growth factor beta receptor binding
Specific Function:
Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruites SMAD7 to ACVR1B which prevents the association of SMAD2 and SMAD3 with the activin receptor complex, thereby blocking the activin signal. May modulate the RYR1 calcium channel activity. PPIases accelerate the folding of proteins....
Gene Name:
FKBP1A
Uniprot ID:
P62942
Uniprot Name:
Peptidyl-prolyl cis-trans isomerase FKBP1A
Molecular Weight:
11950.665 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 September 01, 2017 10:57