(6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE
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Identification
- Generic Name
- (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE
- DrugBank Accession Number
- DB07604
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 336.3844
Monoisotopic: 336.147392516 - Chemical Formula
- C20H20N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USarcoplasmic/endoplasmic reticulum calcium ATPase 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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Isoindolines / Pyrrolizines / Benzenoids / Vinylogous amides / Vinylogous acids / Pyrrolines / Pyrrolidines / Pyrroles / Heteroaromatic compounds / Ketones show 6 more
- Substituents
- 3-alkylindole / Alkanolamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Isoindole or derivatives / Isoindoline 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
- RLOAZVAJNNPPDI-DQYPLSBCSA-N
- InChI
- InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1
- IUPAC Name
- (2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one
- SMILES
- [H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(O)=C(C(C)=O)C1=O)C2(C)C)=CC=C3
References
- General References
- Not Available
- External Links
- PDB Entries
- 2eat / 2eau / 2o9j / 2oa0 / 3fgo / 3fpb / 3fps / 4bew / 4ycl / 5mpm
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 0.169 mg/mL ALOGPS logP 2.47 ALOGPS logP 3.23 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.37 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 73.4 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 104 m3·mol-1 Chemaxon Polarizability 36.18 Å3 Chemaxon Number of Rings 5 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 + 0.9969 Blood Brain Barrier - 0.8148 Caco-2 permeable - 0.5701 P-glycoprotein substrate Substrate 0.6655 P-glycoprotein inhibitor I Non-inhibitor 0.5146 P-glycoprotein inhibitor II Inhibitor 0.5886 Renal organic cation transporter Non-inhibitor 0.886 CYP450 2C9 substrate Non-substrate 0.6963 CYP450 2D6 substrate Non-substrate 0.8243 CYP450 3A4 substrate Substrate 0.6359 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Inhibitor 0.8948 CYP450 2D6 inhibitor Non-inhibitor 0.8507 CYP450 2C19 inhibitor Non-inhibitor 0.545 CYP450 3A4 inhibitor Non-inhibitor 0.831 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8241 Ames test AMES toxic 0.8248 Carcinogenicity Non-carcinogens 0.8408 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 3.6118 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9941 hERG inhibition (predictor II) Non-inhibitor 0.8769
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fdk-2953000000-966a065ecec48e636984 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-79ef09cd9f1a3e717d52 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-e67dab114c16763b2a86 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0249000000-a9d254c5e7569456a078 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0049000000-1ea3a4bc4ca6225896b1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0101-2973000000-d35ec53d6cdfa0a4cdf9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-6494000000-76c12b1f0f4cb0a76506 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]- 191.2786 predictedDeepCCS 1.0 (2019) [M+H]+ 193.67415 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.58667 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Key regulator of striated muscle performance by acting as the major Ca(2+) ATPase responsible for the reuptake of cytosolic Ca(2+) into the sarcoplasmic reticulum. Catalyzes the hydrolysis of ATP c...
- Gene Name
- ATP2A1
- Uniprot ID
- O14983
- Uniprot Name
- Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
- Molecular Weight
- 110251.36 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