Identification
NameXV638
Accession NumberDB02702  (EXPT00267)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS number183854-11-7
WeightAverage: 758.908
Monoisotopic: 758.234509736
Chemical FormulaC41H38N6O5S2
InChI KeyJDALSSGOBMTZEP-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][[email protected]]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)[[email protected]]([H])(CC2=CC=CC=C2)[[email protected]]([H])(O)[[email protected]@]1([H])O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Gag-Pol polyproteinProteinunknownNot AvailableHIV-1P04585 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0019 mg/mLALOGPS
logP4.43ALOGPS
logP6.56ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.15ChemAxon
pKa (Strongest Basic)0.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area147.99 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity210.42 m3·mol-1ChemAxon
Polarizability77.85 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5363
Blood Brain Barrier-0.5989
Caco-2 permeable-0.5349
P-glycoprotein substrateSubstrate0.5351
P-glycoprotein inhibitor INon-inhibitor0.6911
P-glycoprotein inhibitor IINon-inhibitor0.8423
Renal organic cation transporterNon-inhibitor0.7749
CYP450 2C9 substrateNon-substrate0.6794
CYP450 2D6 substrateNon-substrate0.801
CYP450 3A4 substrateNon-substrate0.5432
CYP450 1A2 substrateNon-inhibitor0.8202
CYP450 2C9 inhibitorNon-inhibitor0.5694
CYP450 2D6 inhibitorNon-inhibitor0.919
CYP450 2C19 inhibitorNon-inhibitor0.5705
CYP450 3A4 inhibitorNon-inhibitor0.5674
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.6703
CarcinogenicityNon-carcinogens0.9028
BiodegradationNot ready biodegradable0.9703
Rat acute toxicity2.2455 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9628
hERG inhibition (predictor II)Inhibitor0.6713
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzamides
Alternative ParentsBenzoyl derivatives / 1,3-diazepanes / Thiazoles / Heteroaromatic compounds / Ureas / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols / Azacyclic compounds / Organopnictogen compounds
SubstituentsBenzamide / Benzoyl / 1,3-diazepane / Diazepane / Azole / Heteroaromatic compound / Thiazole / 1,2-diol / Carboxamide group / Urea
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
HIV-1
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 spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by...
Gene Name:
gag-pol
Uniprot ID:
P04585
Uniprot Name:
Gag-Pol polyprotein
Molecular Weight:
162041.05 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. 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. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 10:55