REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE
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Identification
- Generic Name
- REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE
- DrugBank Accession Number
- DB08683
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 393.3942
Monoisotopic: 393.111341361 - Chemical Formula
- C24H15N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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 indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Indolocarbazoles
- Alternative Parents
- Pyrrolo[2,3-a]carbazoles / Pyrroloindoles / Phthalimides / Indoles / Benzenoids / Tetrahydrofurans / Heteroaromatic compounds / Pyrroles / N-unsubstituted carboxylic acid imides / Azacyclic compounds show 6 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Heteroaromatic compound / Hydrocarbon derivative / Indole / Indolocarbazole show 15 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
- OTPNDVKVEAIXTI-IYBDPMFKSA-N
- InChI
- InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+
- IUPAC Name
- (15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione
- SMILES
- [H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447446
- PubChem Substance
- 99445154
- ChemSpider
- 394549
- ChEMBL
- CHEMBL289422
- ZINC
- ZINC000018183490
- PDBe Ligand
- UCM
- PDB Entries
- 1nvs
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 0.0622 mg/mL ALOGPS logP 3.2 ALOGPS logP 3.76 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 8.03 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.26 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 110.25 m3·mol-1 Chemaxon Polarizability 41.46 Å3 Chemaxon Number of Rings 8 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 + 0.9971 Blood Brain Barrier + 0.9856 Caco-2 permeable + 0.5296 P-glycoprotein substrate Non-substrate 0.6771 P-glycoprotein inhibitor I Non-inhibitor 0.8579 P-glycoprotein inhibitor II Non-inhibitor 0.9764 Renal organic cation transporter Non-inhibitor 0.6648 CYP450 2C9 substrate Non-substrate 0.8261 CYP450 2D6 substrate Non-substrate 0.749 CYP450 3A4 substrate Substrate 0.5138 CYP450 1A2 substrate Non-inhibitor 0.5497 CYP450 2C9 inhibitor Non-inhibitor 0.7006 CYP450 2D6 inhibitor Non-inhibitor 0.8158 CYP450 2C19 inhibitor Non-inhibitor 0.7155 CYP450 3A4 inhibitor Non-inhibitor 0.6579 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7484 Ames test Non AMES toxic 0.7072 Carcinogenicity Non-carcinogens 0.8963 Biodegradation Not ready biodegradable 0.9961 Rat acute toxicity 2.1565 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9806 hERG inhibition (predictor II) Non-inhibitor 0.9574
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00xr-1009000000-add9afe28576608403c7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-1f0cc7bfbea2d1a53ab8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-ec40bff4999835eaa424 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-6283916f3e3fe8698440 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-e0263feabee9c4cb838a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fv-0009000000-027b45174725a522582b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-4019000000-38b63915275e5c0ce3c6 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]- 200.30434 predictedDeepCCS 1.0 (2019) [M+H]+ 202.6999 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.61243 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 21:33 / Updated at June 12, 2020 16:52