1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
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Identification
- Generic Name
- 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
- DrugBank Accession Number
- DB02628
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 442.5942
Monoisotopic: 442.294391102 - Chemical Formula
- C25H38N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UE3 ubiquitin-protein ligase XIAP Not Available Humans - 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Valine and derivatives / Proline and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Tetralins / Pyrrolidinecarboxamides / N-acylpyrrolidines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides show 6 more
- Substituents
- Alanine or derivatives / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 22 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
- JUJIMRZGUBTJRV-NASSWSRMSA-N
- InChI
- InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
- IUPAC Name
- (2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
- SMILES
- [H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369343
- PubChem Substance
- 46505788
- ChemSpider
- 3571936
- BindingDB
- 13166
- ChEMBL
- CHEMBL1230662
- ZINC
- ZINC000003960063
- PDBe Ligand
- 998
- PDB Entries
- 1tfq
Clinical Trials
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 0.0362 mg/mL ALOGPS logP 2.26 ALOGPS logP 2.45 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.53 Chemaxon pKa (Strongest Basic) 8.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.54 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 124.46 m3·mol-1 Chemaxon Polarizability 49.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9712 Blood Brain Barrier - 0.5165 Caco-2 permeable - 0.656 P-glycoprotein substrate Substrate 0.8632 P-glycoprotein inhibitor I Inhibitor 0.7805 P-glycoprotein inhibitor II Inhibitor 0.5214 Renal organic cation transporter Non-inhibitor 0.8152 CYP450 2C9 substrate Non-substrate 0.7932 CYP450 2D6 substrate Non-substrate 0.6971 CYP450 3A4 substrate Substrate 0.7544 CYP450 1A2 substrate Non-inhibitor 0.8199 CYP450 2C9 inhibitor Non-inhibitor 0.6244 CYP450 2D6 inhibitor Non-inhibitor 0.8006 CYP450 2C19 inhibitor Inhibitor 0.6523 CYP450 3A4 inhibitor Inhibitor 0.6963 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5263 Ames test Non AMES toxic 0.8209 Carcinogenicity Non-carcinogens 0.8876 Biodegradation Not ready biodegradable 0.9763 Rat acute toxicity 2.5115 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9857 hERG inhibition (predictor II) Inhibitor 0.684
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1152900000-655206fdd871c0cdc960 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1291800000-1a160847dd2fe5fb2a64 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000y-9652100000-32465c1929a16edcd54c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1794000000-ea31c8621f15ce6cebbb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f96-2692100000-21e1d600fa8c6ca27818 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006y-9510100000-93c8ee04791172e0652e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.2535908 predictedDarkChem Lite v0.1.0 [M-H]- 207.78123 predictedDeepCCS 1.0 (2019) [M+H]+ 222.5031908 predictedDarkChem Lite v0.1.0 [M+H]+ 209.62517 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.3859908 predictedDarkChem Lite v0.1.0 [M+Na]+ 215.231 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsE3 ubiquitin-protein ligase XIAP
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Multi-functional protein which regulates not only caspases and apoptosis, but also modulates inflammatory signaling and immunity, copper homeostasis, mitogenic kinase signaling, cell proliferation,...
- Gene Name
- XIAP
- Uniprot ID
- P98170
- Uniprot Name
- E3 ubiquitin-protein ligase XIAP
- Molecular Weight
- 56684.41 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]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44