NAV

A-98881

Identification

Generic Name
A-98881
DrugBank Accession Number
DB02804
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 583.6741
Monoisotopic: 583.268235931
Chemical Formula
C34H37N3O6
Synonyms
Not Available
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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 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
1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Carbonic acid derivative / Carbonyl group / Ether / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][C@@]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)[C@]1([H])CC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
447923
PubChem Substance
46507242
ChemSpider
394879
BindingDB
194
ChEMBL
CHEMBL443030
ZINC
ZINC000003833857
PDBe Ligand
A88
PDB Entries
1pro

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 Solubility0.0176 mg/mLALOGPS
logP3.99ALOGPS
logP4.7Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.63Chemaxon
pKa (Strongest Basic)2.82Chemaxon
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/MSsplash10-01q9-0000790000-74bdf659fbab4faf0072
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-1209880000-4d0e34a67ff148f34fcd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gx1-0410890000-3ec72211184f964c92c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0003910000-a952ff522a6f1c439717
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8c-4703980000-d129f6e55c7d52554c6f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uyj-0009830000-89bb7ae2c118f5140ff6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-223.82692
predicted
DeepCCS 1.0 (2019)
[M+H]+225.93892
predicted
DeepCCS 1.0 (2019)
[M+Na]+231.67934
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-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
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. [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 June 12, 2020 16:52