XV638
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Identification
- Generic Name
- XV638
- DrugBank Accession Number
- DB02702
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 758.908
Monoisotopic: 758.234509736 - Chemical Formula
- C41H38N6O5S2
- 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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Benzoyl derivatives / 1,3-diazepanes / Thiazoles / Heteroaromatic compounds / Ureas / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,2-diol / 1,3-diazepane / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide / Benzoyl / Carbonic acid derivative / Carbonyl group show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 183854-11-7
- InChI Key
- JDALSSGOBMTZEP-NWJWHWDBSA-N
- InChI
- InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
- IUPAC Name
- 3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
- SMILES
- [H][C@]1(CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C06488
- PubChem Compound
- 441046
- PubChem Substance
- 46507591
- ChemSpider
- 389865
- BindingDB
- 154
- ChEMBL
- CHEMBL57375
- ZINC
- ZINC000085548877
- PDBe Ligand
- XV6
- PDB Entries
- 1bv7 / 1bv9 / 1bwa / 1qbr
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 0.0019 mg/mL ALOGPS logP 4.43 ALOGPS logP 6.56 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 11.36 Chemaxon pKa (Strongest Basic) 0.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 147.99 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 210.42 m3·mol-1 Chemaxon Polarizability 77.85 Å3 Chemaxon Number of Rings 7 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 - 0.5363 Blood Brain Barrier - 0.5989 Caco-2 permeable - 0.5349 P-glycoprotein substrate Substrate 0.5351 P-glycoprotein inhibitor I Non-inhibitor 0.6911 P-glycoprotein inhibitor II Non-inhibitor 0.8423 Renal organic cation transporter Non-inhibitor 0.7749 CYP450 2C9 substrate Non-substrate 0.6794 CYP450 2D6 substrate Non-substrate 0.801 CYP450 3A4 substrate Non-substrate 0.5432 CYP450 1A2 substrate Non-inhibitor 0.8202 CYP450 2C9 inhibitor Non-inhibitor 0.5694 CYP450 2D6 inhibitor Non-inhibitor 0.919 CYP450 2C19 inhibitor Non-inhibitor 0.5705 CYP450 3A4 inhibitor Non-inhibitor 0.5674 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.6703 Carcinogenicity Non-carcinogens 0.9028 Biodegradation Not ready biodegradable 0.9703 Rat acute toxicity 2.2455 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9628 hERG inhibition (predictor II) Inhibitor 0.6713
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 274.5420482 predictedDarkChem Lite v0.1.0 [M-H]- 239.46167 predictedDeepCCS 1.0 (2019) [M+H]+ 273.7030482 predictedDarkChem Lite v0.1.0 [M+H]+ 241.46904 predictedDeepCCS 1.0 (2019) [M+Na]+ 274.3758482 predictedDarkChem Lite v0.1.0 [M+Na]+ 247.22221 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
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45