N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide
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Identification
- Generic Name
- N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide
- DrugBank Accession Number
- DB02140
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 410.4662
Monoisotopic: 410.19540534 - Chemical Formula
- C22H26N4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPro-cathepsin H 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Pyridines and derivatives / N-acyl amines / 1,3-dicarbonyl compounds / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Ketones show 5 more
- Substituents
- 1,3-dicarbonyl compound / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZPFPZRVOBBMZMP-SFHVURJKSA-N
- InChI
- InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
- IUPAC Name
- N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide
- SMILES
- [H][C@@](CC1=CC=CC=C1)(NC(=O)C(=O)CC(=O)NCCC1=NC=CC=C1)C(=O)N(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287869
- PubChem Substance
- 46507687
- ChemSpider
- 4450156
- ZINC
- ZINC000003872096
- PDBe Ligand
- C48
- PDB Entries
- 1cvz
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 0.0475 mg/mL ALOGPS logP 0.91 ALOGPS logP 0.96 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 11.6 Chemaxon pKa (Strongest Basic) 4.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 108.47 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 111.22 m3·mol-1 Chemaxon Polarizability 41.49 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.951 Blood Brain Barrier - 0.7964 Caco-2 permeable - 0.6713 P-glycoprotein substrate Substrate 0.7618 P-glycoprotein inhibitor I Inhibitor 0.6803 P-glycoprotein inhibitor II Non-inhibitor 0.6776 Renal organic cation transporter Non-inhibitor 0.695 CYP450 2C9 substrate Non-substrate 0.8872 CYP450 2D6 substrate Non-substrate 0.7742 CYP450 3A4 substrate Substrate 0.6237 CYP450 1A2 substrate Non-inhibitor 0.8955 CYP450 2C9 inhibitor Non-inhibitor 0.8224 CYP450 2D6 inhibitor Non-inhibitor 0.8496 CYP450 2C19 inhibitor Non-inhibitor 0.8436 CYP450 3A4 inhibitor Non-inhibitor 0.7906 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9353 Ames test Non AMES toxic 0.7661 Carcinogenicity Non-carcinogens 0.8351 Biodegradation Not ready biodegradable 0.988 Rat acute toxicity 2.3390 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9629 hERG inhibition (predictor II) Inhibitor 0.6432
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-3335900000-d1c0198c1d42cbb1e45a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00r6-2693100000-aec0e1c0c1d04457b259 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-2930000000-fdb0748d6d94bf820c31 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-6932000000-39a8b332119e37cc0e01 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-a56c86e268ff1eac8b16 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014m-3910000000-cf98489f1a19e1175495 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]- 191.20436 predictedDeepCCS 1.0 (2019) [M+H]+ 193.56236 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.66057 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPro-cathepsin H
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thyroid hormone binding
- Specific Function
- Important for the overall degradation of proteins in lysosomes.
- Gene Name
- CTSH
- Uniprot ID
- P09668
- Uniprot Name
- Pro-cathepsin H
- Molecular Weight
- 37393.43 Da
References
- 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 June 12, 2020 16:52