6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
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Identification
- Generic Name
- 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
- DrugBank Accession Number
- DB07444
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 321.3731
Monoisotopic: 321.147726867 - Chemical Formula
- C19H19N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDeath-associated protein kinase 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 pyrrolocarbazoles. These are compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Pyrrolocarbazoles
- Alternative Parents
- Phthalimides / N-alkylindoles / Indoles / Substituted pyrroles / Benzenoids / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Heteroaromatic compound / Hydrocarbon derivative show 17 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
- PKPNSCZPIWCHMW-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)
- IUPAC Name
- 6-(3-aminopropyl)-4,9-dimethyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione
- SMILES
- CC1=CC2=C(C=C1)N(CCCN)C1=C2C2=C(C(=O)NC2=O)C(C)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6540255
- PubChem Substance
- 99443915
- ChemSpider
- 5022655
- ZINC
- ZINC000034114913
- PDBe Ligand
- BD4
- PDB Entries
- 1wvx
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 0.0287 mg/mL ALOGPS logP 1.96 ALOGPS logP 0.6 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 8.29 Chemaxon pKa (Strongest Basic) 10.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.12 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 94.52 m3·mol-1 Chemaxon Polarizability 35.93 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 + 1.0 Blood Brain Barrier + 0.9778 Caco-2 permeable - 0.6553 P-glycoprotein substrate Substrate 0.5529 P-glycoprotein inhibitor I Non-inhibitor 0.888 P-glycoprotein inhibitor II Non-inhibitor 0.8163 Renal organic cation transporter Non-inhibitor 0.5583 CYP450 2C9 substrate Non-substrate 0.8556 CYP450 2D6 substrate Non-substrate 0.6938 CYP450 3A4 substrate Substrate 0.5201 CYP450 1A2 substrate Inhibitor 0.5307 CYP450 2C9 inhibitor Non-inhibitor 0.7957 CYP450 2D6 inhibitor Non-inhibitor 0.683 CYP450 2C19 inhibitor Non-inhibitor 0.7273 CYP450 3A4 inhibitor Inhibitor 0.7493 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5227 Ames test Non AMES toxic 0.6997 Carcinogenicity Non-carcinogens 0.8743 Biodegradation Not ready biodegradable 0.9751 Rat acute toxicity 2.3816 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9653 hERG inhibition (predictor II) Inhibitor 0.6411
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0009000000-4c870135b6ef5a8a8415 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0049000000-c6ea95de4989b2c24e33 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0009000000-53eb1a946b59b13a34a8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0039000000-478c6e37ff181c05f164 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01vp-0191000000-f2ece03ed86412fd0d99 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8190000000-600153bb40ec42470f2a 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]- 180.05707 predictedDeepCCS 1.0 (2019) [M+H]+ 182.48415 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.27217 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDeath-associated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Syntaxin-1 binding
- Specific Function
- Calcium/calmodulin-dependent serine/threonine kinase involved in multiple cellular signaling pathways that trigger cell survival, apoptosis, and autophagy. Regulates both type I apoptotic and type ...
- Gene Name
- DAPK1
- Uniprot ID
- P53355
- Uniprot Name
- Death-associated protein kinase 1
- Molecular Weight
- 160044.615 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 21:21 / Updated at June 12, 2020 16:52