N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
Star0
Identification
- Generic Name
- N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
- DrugBank Accession Number
- DB07235
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 436.358
Monoisotopic: 435.068736359 - Chemical Formula
- C19H19Cl2N5OS
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase catalytic subunit alpha 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Thiophene carboxamides / 2-heteroaryl carboxamides / Dichlorobenzenes / Secondary alkylarylamines / 2,5-disubstituted thiophenes / Aminopyrimidines and derivatives / Aralkylamines / Aryl chlorides / Heteroaromatic compounds / Secondary carboxylic acid amides show 8 more
- Substituents
- 1,3-dichlorobenzene / 2,5-disubstituted thiophene / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aminopyrimidine / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HHOVRZGUSBMKKU-ZDUSSCGKSA-N
- InChI
- InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
- IUPAC Name
- N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
- SMILES
- [H][C@@](CN)(CC1=C(Cl)C=C(Cl)C=C1)NC(=O)C1=CC=C(S1)C1=CC=NC(NC)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16043304
- PubChem Substance
- 99443706
- ChemSpider
- 13171845
- BindingDB
- 50188913
- ChEMBL
- CHEMBL213618
- ZINC
- ZINC000016052084
- PDBe Ligand
- 796
- PDB Entries
- 2gu8
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 0.00129 mg/mL ALOGPS logP 4.14 ALOGPS logP 3.7 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 14.17 Chemaxon pKa (Strongest Basic) 9.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.93 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 114.87 m3·mol-1 Chemaxon Polarizability 44.79 Å3 Chemaxon Number of Rings 3 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 + 1.0 Blood Brain Barrier + 0.8523 Caco-2 permeable - 0.5641 P-glycoprotein substrate Substrate 0.5658 P-glycoprotein inhibitor I Non-inhibitor 0.8696 P-glycoprotein inhibitor II Non-inhibitor 0.9857 Renal organic cation transporter Non-inhibitor 0.7032 CYP450 2C9 substrate Non-substrate 0.8268 CYP450 2D6 substrate Non-substrate 0.8231 CYP450 3A4 substrate Substrate 0.5377 CYP450 1A2 substrate Inhibitor 0.7917 CYP450 2C9 inhibitor Non-inhibitor 0.573 CYP450 2D6 inhibitor Non-inhibitor 0.6479 CYP450 2C19 inhibitor Inhibitor 0.5642 CYP450 3A4 inhibitor Non-inhibitor 0.6311 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5661 Ames test Non AMES toxic 0.6954 Carcinogenicity Non-carcinogens 0.874 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5890 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9861 hERG inhibition (predictor II) Non-inhibitor 0.5597
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-6486aeb4d3aec30e9f84 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-0002900000-c0f8656c2b8eb4c7b4d8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0240900000-6c349c50478bb466c209 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9831100000-554557b4130b5f994c97 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0cdr-0891300000-65714ba1facc3c5c31c1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9500000000-6c9eda16b3430c8aa1ff 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]- 192.80934 predictedDeepCCS 1.0 (2019) [M+H]+ 195.16734 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.36687 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
- Gene Name
- PRKACA
- Uniprot ID
- P17612
- Uniprot Name
- cAMP-dependent protein kinase catalytic subunit alpha
- Molecular Weight
- 40589.38 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 21:19 / Updated at June 12, 2020 16:52