Identification

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Name
FKB-001
Accession Number
DB02888  (EXPT00001)
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: 624.7146
Monoisotopic: 624.301093496
Chemical Formula
C35H42F2N2O6
InChI Key
NBYCDVVSYOMFMS-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[C@H]1C(=O)O[C@@H](CCCC1=CC=CC=C1)CCCC1=CN=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeptidyl-prolyl cis-trans isomerase FKBP1ANot 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
446414
PubChem Substance
46508860
ChemSpider
393779
ChEBI
39485
ZINC
ZINC000003962705
PDBe Ligand
001
PDB Entries
1j4r

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 Solubility0.000295 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
SpectrumSpectrum TypeSplash Key
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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid esters
Alternative Parents
Phenylacetamides / N-acylpiperidines / Piperidinecarboxylic acids / Anisoles / Methoxybenzenes / Phenoxy compounds / Alkyl aryl ethers / Pyridines and derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds
show 10 more
Substituents
Alpha-amino acid ester / Phenylacetamide / N-acyl-piperidine / Piperidinecarboxylic acid / Anisole / Phenoxy compound / Phenol ether / Methoxybenzene / Alkyl aryl ether / Monocyclic benzene moiety
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound (CHEBI:39485)

Targets

Kind
Protein
Organism
Humans
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 prevent...
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 February 06, 2020 11:36