Identification

Name
A-98881
Accession Number
DB02804  (EXPT00377)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 583.6741
Monoisotopic: 583.268235931
Chemical Formula
C34H37N3O6
InChI Key
PMBZSBGCSQGJAQ-GRKNLSHJSA-N
InChI
InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
IUPAC Name
(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
SMILES
[H][[email protected]@]1(O)CN(CC2=CC=CC=C2)N(CC2=CC(OC)=C(O)C=C2)C(=O)N(CC2=CC(OC)=C(O)C=C2)[[email protected]]1([H])CC1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447923
PubChem Substance
46507242
ChemSpider
394879
BindingDB
194
ChEMBL
CHEMBL443030
HET
A88
PDB Entries
1pro

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0176 mg/mLALOGPS
logP3.99ALOGPS
logP4.7ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.63ChemAxon
pKa (Strongest Basic)2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.94 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity164.68 m3·mol-1ChemAxon
Polarizability63.06 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9754
Blood Brain Barrier-0.568
Caco-2 permeable-0.5454
P-glycoprotein substrateSubstrate0.8615
P-glycoprotein inhibitor IInhibitor0.6643
P-glycoprotein inhibitor IINon-inhibitor0.8005
Renal organic cation transporterNon-inhibitor0.7069
CYP450 2C9 substrateNon-substrate0.7705
CYP450 2D6 substrateNon-substrate0.814
CYP450 3A4 substrateSubstrate0.6766
CYP450 1A2 substrateNon-inhibitor0.907
CYP450 2C9 inhibitorNon-inhibitor0.7958
CYP450 2D6 inhibitorNon-inhibitor0.8931
CYP450 2C19 inhibitorNon-inhibitor0.7351
CYP450 3A4 inhibitorNon-inhibitor0.844
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8944
Ames testNon AMES toxic0.6088
CarcinogenicityNon-carcinogens0.8225
BiodegradationNot ready biodegradable0.9943
Rat acute toxicity2.4534 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8326
hERG inhibition (predictor II)Inhibitor0.7516
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Methoxyphenols
Direct Parent
Methoxyphenols
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Semicarbazides / Secondary alcohols / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Methoxyphenol / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Alkyl aryl ether / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / Semicarbazide / Carbonic acid derivative
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 spher...
Gene Name
gag-pol
Uniprot ID
P12499
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
161898.155 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 November 09, 2017 03:19