[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE

Identification

Generic Name
[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
DrugBank Accession Number
DB06910
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 406.5173
Monoisotopic: 406.225642836
Chemical Formula
C25H30N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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 1,3-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 3 of the diazepane ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazepanes
Sub Class
1,3-diazepanes
Direct Parent
1,3-diazepanes
Alternative Parents
Benzene and substituted derivatives / Ureas / Secondary alcohols / 1,2-diols / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2-diol / 1,3-diazepane / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IWJSQELMWLOYSO-LWSSLDFYSA-N
InChI
InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
IUPAC Name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one
SMILES
[H][C@]1(CC2=CC=CC=C2)N(CC=C)C(=O)N(CC=C)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
446158
PubChem Substance
99443381
ChemSpider
393590
BindingDB
152
ChEMBL
CHEMBL284314
ZINC
ZINC000003786324
PDBe Ligand
216
PDB Entries
1hwr

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns

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 Solubility0.25 mg/mLALOGPS
logP2.97ALOGPS
logP3.71Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.23Chemaxon
pKa (Strongest Basic)-0.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area64.01 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity119.09 m3·mol-1Chemaxon
Polarizability44.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9285
Blood Brain Barrier+0.6682
Caco-2 permeable+0.6985
P-glycoprotein substrateSubstrate0.6791
P-glycoprotein inhibitor IInhibitor0.5768
P-glycoprotein inhibitor IINon-inhibitor0.7762
Renal organic cation transporterNon-inhibitor0.6593
CYP450 2C9 substrateNon-substrate0.7225
CYP450 2D6 substrateNon-substrate0.7908
CYP450 3A4 substrateNon-substrate0.5694
CYP450 1A2 substrateNon-inhibitor0.8361
CYP450 2C9 inhibitorNon-inhibitor0.6922
CYP450 2D6 inhibitorNon-inhibitor0.9035
CYP450 2C19 inhibitorNon-inhibitor0.6503
CYP450 3A4 inhibitorNon-inhibitor0.5092
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7999
Ames testNon AMES toxic0.6376
CarcinogenicityNon-carcinogens0.9271
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.3444 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8985
hERG inhibition (predictor II)Non-inhibitor0.5055
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, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2014900000-a21fa8aa64d7480c7fd1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-96230289f613a28076d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0349700000-5a52b62ffb01768fde9b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-1249600000-505c42fd933441d3a9d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00rf-0398000000-a70faea93ebdd6da5621
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008c-4952000000-574ec48666ff5750ed11
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.6382776
predicted
DarkChem Lite v0.1.0
[M-H]-182.47331
predicted
DeepCCS 1.0 (2019)
[M+H]+215.3693776
predicted
DarkChem Lite v0.1.0
[M+H]+184.8689
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.0972776
predicted
DarkChem Lite v0.1.0
[M+Na]+190.78142
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. 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52