3,4-Dihydro-5-Methyl-Isoquinolinone
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Identification
- Generic Name
- 3,4-Dihydro-5-Methyl-Isoquinolinone
- DrugBank Accession Number
- DB03722
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 161.2004
Monoisotopic: 161.084063979 - Chemical Formula
- C10H11NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 1 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 isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Isoquinolones and derivatives
- Direct Parent
- Isoquinolones and derivatives
- Alternative Parents
- Tetrahydroisoquinolines / Benzenoids / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Isoquinolone / Lactam / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- isoquinolines (CHEBI:41928)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FI8AN8XP0W
- CAS number
- Not Available
- InChI Key
- RLLZPXDJYADIEU-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
- IUPAC Name
- 5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
- SMILES
- CC1=CC=CC2=C1CCNC2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 148140
- PubChem Substance
- 46507396
- ChemSpider
- 130595
- BindingDB
- 27682
- ChEBI
- 41928
- ChEMBL
- CHEMBL125200
- ZINC
- ZINC000003803136
- PDBe Ligand
- DHQ
- PDB Entries
- 1pax
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 0.753 mg/mL ALOGPS logP 1.3 ALOGPS logP 1.6 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 14.85 Chemaxon pKa (Strongest Basic) -0.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.1 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 48.38 m3·mol-1 Chemaxon Polarizability 17.55 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9961 Blood Brain Barrier + 0.9964 Caco-2 permeable + 0.7445 P-glycoprotein substrate Substrate 0.6778 P-glycoprotein inhibitor I Non-inhibitor 0.8439 P-glycoprotein inhibitor II Non-inhibitor 0.985 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.7016 CYP450 2D6 substrate Non-substrate 0.5876 CYP450 3A4 substrate Substrate 0.6128 CYP450 1A2 substrate Inhibitor 0.627 CYP450 2C9 inhibitor Non-inhibitor 0.9425 CYP450 2D6 inhibitor Non-inhibitor 0.9165 CYP450 2C19 inhibitor Non-inhibitor 0.7232 CYP450 3A4 inhibitor Non-inhibitor 0.9146 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.872 Ames test Non AMES toxic 0.6697 Carcinogenicity Non-carcinogens 0.9674 Biodegradation Not ready biodegradable 0.809 Rat acute toxicity 2.2110 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9709 hERG inhibition (predictor II) Non-inhibitor 0.5901
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0537-1900000000-16bfa6f11a7f46cc3783 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-aa3adbaec0b04ac97629 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-3dd2ad57da3106d51f9a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-6900000000-05abe413a9278a26a9b4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-1900000000-4ec7f1a81736b449088c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9500000000-f6c3546a90f41a2451e2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fr6-2900000000-8379be668ab89c64bd20 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]- 136.46392 predictedDarkChem Lite v0.1.0 [M-H]- 128.16644 predictedDeepCCS 1.0 (2019) [M+H]+ 136.69102 predictedDarkChem Lite v0.1.0 [M+H]+ 131.4022 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.53202 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.44588 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPoly [ADP-ribose] polymerase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
- Gene Name
- PARP1
- Uniprot ID
- P09874
- Uniprot Name
- Poly [ADP-ribose] polymerase 1
- Molecular Weight
- 113082.945 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52