N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
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Identification
- Generic Name
- N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
- DrugBank Accession Number
- DB04612
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 534.6896
Monoisotopic: 534.320605852 - Chemical Formula
- C31H42N4O4
- 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 / Phenoxy compounds / Phenol ethers / N-acylpyrrolidines show 9 more
- Substituents
- Alanine or derivatives / Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrrolidinecarboxamide, L-proline derivative, N-acylpyrrolidine, naphthalenes (CHEBI:40367)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QKPXPZYQPBWDHS-MCJAPYMPSA-N
- InChI
- InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
- IUPAC Name
- (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
- SMILES
- CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C12)OC1=CC=CC=C1)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5388929
- PubChem Substance
- 46504945
- ChemSpider
- 4534975
- BindingDB
- 13174
- ChEMBL
- CHEMBL1230661
- ZINC
- ZINC000014881281
- PDBe Ligand
- 997
- PDB Entries
- 1tft
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 0.00741 mg/mL ALOGPS logP 3.22 ALOGPS logP 3.64 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 12.38 Chemaxon pKa (Strongest Basic) 8.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.77 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 150.04 m3·mol-1 Chemaxon Polarizability 59.09 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 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 + 0.94 Blood Brain Barrier - 0.7886 Caco-2 permeable - 0.7113 P-glycoprotein substrate Substrate 0.8777 P-glycoprotein inhibitor I Inhibitor 0.7372 P-glycoprotein inhibitor II Non-inhibitor 0.5579 Renal organic cation transporter Non-inhibitor 0.8297 CYP450 2C9 substrate Non-substrate 0.7888 CYP450 2D6 substrate Non-substrate 0.641 CYP450 3A4 substrate Substrate 0.8224 CYP450 1A2 substrate Non-inhibitor 0.886 CYP450 2C9 inhibitor Non-inhibitor 0.6661 CYP450 2D6 inhibitor Non-inhibitor 0.8463 CYP450 2C19 inhibitor Inhibitor 0.5151 CYP450 3A4 inhibitor Non-inhibitor 0.6163 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7351 Ames test Non AMES toxic 0.8272 Carcinogenicity Non-carcinogens 0.8894 Biodegradation Not ready biodegradable 0.973 Rat acute toxicity 2.6274 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9606 hERG inhibition (predictor II) Inhibitor 0.732
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.05641 predictedDeepCCS 1.0 (2019) [M+H]+ 222.88133 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.48714 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
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52