A-98881
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Identification
- Generic Name
- A-98881
- DrugBank Accession Number
- DB02804
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 583.6741
Monoisotopic: 583.268235931 - Chemical Formula
- C34H37N3O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 447923
- PubChem Substance
- 46507242
- ChemSpider
- 394879
- BindingDB
- 194
- ChEMBL
- CHEMBL443030
- ZINC
- ZINC000003833857
- PDBe Ligand
- A88
- PDB Entries
- 1pro
Clinical Trials
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
Property Value Source Water Solubility 0.0176 mg/mL ALOGPS logP 3.99 ALOGPS logP 4.7 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.63 Chemaxon pKa (Strongest Basic) 2.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 105.94 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 164.68 m3·mol-1 Chemaxon Polarizability 63.06 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9754 Blood Brain Barrier - 0.568 Caco-2 permeable - 0.5454 P-glycoprotein substrate Substrate 0.8615 P-glycoprotein inhibitor I Inhibitor 0.6643 P-glycoprotein inhibitor II Non-inhibitor 0.8005 Renal organic cation transporter Non-inhibitor 0.7069 CYP450 2C9 substrate Non-substrate 0.7705 CYP450 2D6 substrate Non-substrate 0.814 CYP450 3A4 substrate Substrate 0.6766 CYP450 1A2 substrate Non-inhibitor 0.907 CYP450 2C9 inhibitor Non-inhibitor 0.7958 CYP450 2D6 inhibitor Non-inhibitor 0.8931 CYP450 2C19 inhibitor Non-inhibitor 0.7351 CYP450 3A4 inhibitor Non-inhibitor 0.844 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8944 Ames test Non AMES toxic 0.6088 Carcinogenicity Non-carcinogens 0.8225 Biodegradation Not ready biodegradable 0.9943 Rat acute toxicity 2.4534 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8326 hERG inhibition (predictor II) Inhibitor 0.7516
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.82692 predictedDeepCCS 1.0 (2019) [M+H]+ 225.93892 predictedDeepCCS 1.0 (2019) [M+Na]+ 231.67934 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52