FKB-001
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Identification
- Generic Name
- FKB-001
- DrugBank Accession Number
- DB02888
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 624.7146
Monoisotopic: 624.301093496 - Chemical Formula
- C35H42F2N2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism APeptidyl-prolyl cis-trans isomerase FKBP1A inhibitorHumans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Alpha-amino acid ester / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound (CHEBI:39485)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1j4r
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.000295 mg/mL ALOGPS logP 6 ALOGPS logP 6.88 Chemaxon logS -6.3 ALOGPS pKa (Strongest Basic) 5.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 87.19 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 165.88 m3·mol-1 Chemaxon Polarizability 64.55 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7838 Blood Brain Barrier + 0.8969 Caco-2 permeable + 0.6089 P-glycoprotein substrate Substrate 0.5097 P-glycoprotein inhibitor I Inhibitor 0.706 P-glycoprotein inhibitor II Inhibitor 0.8237 Renal organic cation transporter Non-inhibitor 0.71 CYP450 2C9 substrate Non-substrate 0.8305 CYP450 2D6 substrate Non-substrate 0.8016 CYP450 3A4 substrate Substrate 0.7234 CYP450 1A2 substrate Non-inhibitor 0.7623 CYP450 2C9 inhibitor Inhibitor 0.5361 CYP450 2D6 inhibitor Non-inhibitor 0.9729 CYP450 2C19 inhibitor Inhibitor 0.6369 CYP450 3A4 inhibitor Non-inhibitor 0.6417 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.759 Ames test Non AMES toxic 0.7922 Carcinogenicity Non-carcinogens 0.9103 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6700 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9926 hERG inhibition (predictor II) Inhibitor 0.5654
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 238.39949 predictedDeepCCS 1.0 (2019) [M+H]+ 240.29488 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.96156 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General 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. Recruits 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. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides
- Specific Function
- activin receptor binding
- Gene Name
- FKBP1A
- Uniprot ID
- P62942
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase FKBP1A
- Molecular Weight
- 11950.665 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22