(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE
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Identification
- Generic Name
- (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE
- DrugBank Accession Number
- DB07406
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 440.519
Monoisotopic: 440.163059354 - Chemical Formula
- C21H24N6O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMAP kinase-activated protein kinase 2 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 beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Pyridoindoles
- Direct Parent
- Beta carbolines
- Alternative Parents
- Indolecarboxamides and derivatives / 3-alkylindoles / Thiazolecarboxamides / 2-heteroaryl carboxamides / 2,4-disubstituted thiazoles / Benzenoids / Pyrroles / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides show 7 more
- Substituents
- 2,4-disubstituted 1,3-thiazole / 2-heteroaryl carboxamide / 3-alkylindole / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Beta-carboline show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- 1,3-thiazolecarboxamide, pyridoindolecarboxamide (CHEBI:47224)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QWFFPYQWUWLDBV-NSHDSACASA-N
- InChI
- InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
- IUPAC Name
- N-[2-(dimethylamino)ethyl]-2-[(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-amido]-1,3-thiazole-4-carboxamide
- SMILES
- [H][C@]1(C)CNC(=O)C2=C1C1=CC(=CC=C1N2)C(=O)NC1=NC(=CS1)C(=O)NCCN(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16741237
- PubChem Substance
- 99443877
- ChemSpider
- 20572544
- ZINC
- ZINC000028902330
- PDBe Ligand
- B18
- PDB Entries
- 2pzy
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 0.00961 mg/mL ALOGPS logP 1.87 ALOGPS logP 1.38 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 11.41 Chemaxon pKa (Strongest Basic) 8.51 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 119.22 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 120.62 m3·mol-1 Chemaxon Polarizability 47.61 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8016 Blood Brain Barrier - 0.5835 Caco-2 permeable - 0.6571 P-glycoprotein substrate Substrate 0.8742 P-glycoprotein inhibitor I Inhibitor 0.6086 P-glycoprotein inhibitor II Non-inhibitor 0.8975 Renal organic cation transporter Non-inhibitor 0.7968 CYP450 2C9 substrate Non-substrate 0.7162 CYP450 2D6 substrate Non-substrate 0.7296 CYP450 3A4 substrate Substrate 0.6109 CYP450 1A2 substrate Non-inhibitor 0.6621 CYP450 2C9 inhibitor Inhibitor 0.5127 CYP450 2D6 inhibitor Non-inhibitor 0.8702 CYP450 2C19 inhibitor Non-inhibitor 0.508 CYP450 3A4 inhibitor Non-inhibitor 0.7994 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5251 Ames test Non AMES toxic 0.5683 Carcinogenicity Non-carcinogens 0.9103 Biodegradation Not ready biodegradable 0.9716 Rat acute toxicity 2.5227 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9171 hERG inhibition (predictor II) Inhibitor 0.662
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0001900000-3ef688519842af81d36a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0079-1143900000-c7fedf2daf24441feaee Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-0009200000-762a1be3eeb31de04f3c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-7193200000-946183e40226158d0371 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-029m-4941100000-a9604703f92c98f8c2cc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-5591000000-09c02ca7444b2bfebc1c 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]- 203.08934 predictedDeepCCS 1.0 (2019) [M+H]+ 205.48492 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.39745 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMAP kinase-activated protein kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Signal transducer activity
- Specific Function
- Stress-activated serine/threonine-protein kinase involved in cytokines production, endocytosis, reorganization of the cytoskeleton, cell migration, cell cycle control, chromatin remodeling, DNA dam...
- Gene Name
- MAPKAPK2
- Uniprot ID
- P49137
- Uniprot Name
- MAP kinase-activated protein kinase 2
- Molecular Weight
- 45567.415 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