XV638

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

Reduce drug development failure rates
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0019 mg/mLALOGPS
logP4.43ALOGPS
logP6.56Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)11.36Chemaxon
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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000009800-b3d3a5bb9f455a97bce8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0003039600-7935950aebac738f5b94
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-1180002900-3e38c3d83425cd41ebdc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05a9-2000009400-d0ffb4f38867e666a5d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-6920303200-5222f3264ac2e5d5ea7c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052k-3000059600-9de539aea45be46c5f1e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-274.5420482
predicted
DarkChem Lite v0.1.0
[M-H]-239.46167
predicted
DeepCCS 1.0 (2019)
[M+H]+273.7030482
predicted
DarkChem Lite v0.1.0
[M+H]+241.46904
predicted
DeepCCS 1.0 (2019)
[M+Na]+274.3758482
predicted
DarkChem Lite v0.1.0
[M+Na]+247.22221
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45