2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
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Identification
- Generic Name
- 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
- DrugBank Accession Number
- DB08361
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 340.4228
Monoisotopic: 340.20115942 - Chemical Formula
- C18H24N6O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase SYK 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 pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidinecarboxamides
- Alternative Parents
- Aniline and substituted anilines / Toluenes / Secondary alkylarylamines / Aminopyrimidines and derivatives / Cyclohexylamines / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Amino acids and derivatives / Primary carboxylic acid amides show 6 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Cyclohexylamine show 18 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
- NZNTWOVDIXCHHS-LSDHHAIUSA-N
- InChI
- InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
- IUPAC Name
- 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
- SMILES
- [H][C@]1(N)CCCC[C@@]1([H])NC1=NC(NC2=CC=CC(C)=C2)=C(C=N1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11493841
- PubChem Substance
- 99444832
- ChemSpider
- 9668647
- BindingDB
- 50396073
- ChEMBL
- CHEMBL1235110
- ZINC
- ZINC000003941369
- PDBe Ligand
- P5C
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 0.041 mg/mL ALOGPS logP 2.23 ALOGPS logP 3.52 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.32 Chemaxon pKa (Strongest Basic) 9.91 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 118.95 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.81 m3·mol-1 Chemaxon Polarizability 37.43 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9756 Blood Brain Barrier + 0.7442 Caco-2 permeable - 0.5605 P-glycoprotein substrate Substrate 0.6109 P-glycoprotein inhibitor I Non-inhibitor 0.7664 P-glycoprotein inhibitor II Non-inhibitor 0.9941 Renal organic cation transporter Non-inhibitor 0.8054 CYP450 2C9 substrate Non-substrate 0.8293 CYP450 2D6 substrate Non-substrate 0.8408 CYP450 3A4 substrate Non-substrate 0.6191 CYP450 1A2 substrate Non-inhibitor 0.746 CYP450 2C9 inhibitor Non-inhibitor 0.8616 CYP450 2D6 inhibitor Non-inhibitor 0.8602 CYP450 2C19 inhibitor Non-inhibitor 0.8179 CYP450 3A4 inhibitor Non-inhibitor 0.858 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8771 Ames test Non AMES toxic 0.6904 Carcinogenicity Non-carcinogens 0.9457 Biodegradation Not ready biodegradable 0.9684 Rat acute toxicity 2.5078 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9301 hERG inhibition (predictor II) Non-inhibitor 0.5333
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-b985a1b0ed9475786594 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0209000000-6988b3591b09140641a6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-1009000000-afebff68c41c31037a68 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1039000000-634d29ee2440b4bb9442 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00gm-1196000000-6a58ef67db2ac19f693e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001j-2972000000-7038e8eb3fbc1053f7d9 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]- 185.606 predictedDeepCCS 1.0 (2019) [M+H]+ 187.964 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.65868 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase SYK
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor signaling protein tyrosine kinase activity
- Specific Function
- Non-receptor tyrosine kinase which mediates signal transduction downstream of a variety of transmembrane receptors including classical immunoreceptors like the B-cell receptor (BCR). Regulates seve...
- Gene Name
- SYK
- Uniprot ID
- P43405
- Uniprot Name
- Tyrosine-protein kinase SYK
- Molecular Weight
- 72065.76 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 21:31 / Updated at June 12, 2020 16:52