3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
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Identification
- Generic Name
- 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
- DrugBank Accession Number
- DB07655
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 330.3831
Monoisotopic: 330.148061218 - Chemical Formula
- C20H18N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 Not Available Humans - 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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroles
- Sub Class
- Substituted pyrroles
- Direct Parent
- Phenylpyrroles
- Alternative Parents
- Pyrrolo[2,3-d]pyrimidines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Alkanolamines / Primary alcohols / Organopnictogen compounds show 1 more
- Substituents
- 2-phenylpyrrole / 3-phenylpyrrole / Alcohol / Alkanolamine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MPJYGQHMIFDQIN-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
- IUPAC Name
- 2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
- SMILES
- OCCNC1=NC=NC2=C1C(=C(N2)C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369433
- PubChem Substance
- 99444126
- ChemSpider
- 3571995
- BindingDB
- 14803
- ChEMBL
- CHEMBL366312
- ZINC
- ZINC000006475919
- PDBe Ligand
- DFZ
- PDB Entries
- 2brm
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 0.00947 mg/mL ALOGPS logP 3.35 ALOGPS logP 3.11 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.28 Chemaxon pKa (Strongest Basic) 6.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 100.71 m3·mol-1 Chemaxon Polarizability 35.66 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9694 Blood Brain Barrier + 0.8139 Caco-2 permeable - 0.6309 P-glycoprotein substrate Substrate 0.5493 P-glycoprotein inhibitor I Non-inhibitor 0.828 P-glycoprotein inhibitor II Inhibitor 0.5594 Renal organic cation transporter Non-inhibitor 0.6863 CYP450 2C9 substrate Non-substrate 0.7665 CYP450 2D6 substrate Non-substrate 0.776 CYP450 3A4 substrate Non-substrate 0.668 CYP450 1A2 substrate Inhibitor 0.6583 CYP450 2C9 inhibitor Non-inhibitor 0.5993 CYP450 2D6 inhibitor Non-inhibitor 0.654 CYP450 2C19 inhibitor Non-inhibitor 0.6403 CYP450 3A4 inhibitor Non-inhibitor 0.5525 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5365 Ames test Non AMES toxic 0.7742 Carcinogenicity Non-carcinogens 0.8681 Biodegradation Not ready biodegradable 0.9862 Rat acute toxicity 2.5274 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8238 hERG inhibition (predictor II) Inhibitor 0.5863
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-4443d64bf58614602c9f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-77e7a2e5d5d2e3c329d3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-0e4e7525c6ab9f388b92 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0097000000-9af8546f7543729e39c1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01pa-0095000000-1f777bf19939ac3d3d89 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0091000000-9df0cf1f7cabf8e27546 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.14265 predictedDeepCCS 1.0 (2019) [M+H]+ 178.5944 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.1039 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 Da
References
- 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 21:24 / Updated at June 12, 2020 16:52