(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide
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Identification
- Generic Name
- (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide
- DrugBank Accession Number
- DB02785
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 727.336
Monoisotopic: 726.398394617 - Chemical Formula
- C37H55ClN8O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 amides. These are amide 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 amides
- Alternative Parents
- N-arylpiperazines / Piperazine carboxamides / Pyrazinecarboxamides / Dialkylarylamines / 2-heteroaryl carboxamides / Aralkylamines / N-methylpiperazines / Aminopyrazines / Aryl chlorides / Cyclopentanols show 15 more
- Substituents
- 1,2-aminoalcohol / 1,4-diazinane / 2-heteroaryl carboxamide / Alcohol / Alpha-amino acid amide / Amine / Aminopyrazine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride show 37 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrazines, piperazinecarboxamide (CHEBI:47109)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SQZXWXXIPWXBCL-CYTJBAGBSA-N
- InChI
- InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1
- IUPAC Name
- (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]carbamoyl}butyl]-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-2-carboxamide
- SMILES
- [H]N([C@H]1[C@@H](C)CC[C@H]1O)C(=O)[C@@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)N([H])C(C)(C)C)C(=O)C1=CN=C(N2CCN(C)CC2)C(Cl)=N1)CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444756
- PubChem Substance
- 46508413
- ChemSpider
- 392588
- ZINC
- ZINC000024447263
- PDBe Ligand
- 3IN
- PDB Entries
- 1c6x / 2bpy / 2bpz
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 0.104 mg/mL ALOGPS logP 2.61 ALOGPS logP 2.16 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.14 Chemaxon pKa (Strongest Basic) 6.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 154.47 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 199.04 m3·mol-1 Chemaxon Polarizability 80.36 Å3 Chemaxon Number of Rings 5 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 + 0.8967 Blood Brain Barrier - 0.9864 Caco-2 permeable - 0.6196 P-glycoprotein substrate Substrate 0.9026 P-glycoprotein inhibitor I Inhibitor 0.5435 P-glycoprotein inhibitor II Inhibitor 0.704 Renal organic cation transporter Non-inhibitor 0.8582 CYP450 2C9 substrate Non-substrate 0.7694 CYP450 2D6 substrate Non-substrate 0.7465 CYP450 3A4 substrate Substrate 0.7757 CYP450 1A2 substrate Non-inhibitor 0.8774 CYP450 2C9 inhibitor Non-inhibitor 0.6507 CYP450 2D6 inhibitor Non-inhibitor 0.7655 CYP450 2C19 inhibitor Non-inhibitor 0.6856 CYP450 3A4 inhibitor Non-inhibitor 0.6327 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9124 Ames test Non AMES toxic 0.6966 Carcinogenicity Non-carcinogens 0.8295 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7992 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9693 hERG inhibition (predictor II) Inhibitor 0.7334
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 247.12175 predictedDeepCCS 1.0 (2019) [M+H]+ 249.0905 predictedDeepCCS 1.0 (2019) [M+Na]+ 255.27788 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52