4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
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Identification
- Generic Name
- 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
- DrugBank Accession Number
- DB08178
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 241.2486
Monoisotopic: 241.096359999 - Chemical Formula
- C12H11N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans UCyclin-A2 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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Aminopyrimidines and derivatives / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- MP2RY8OR8X
- CAS number
- Not Available
- InChI Key
- GGEWEQJWGGJUHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
- IUPAC Name
- 4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine
- SMILES
- COC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23727981
- PubChem Substance
- 99444649
- ChemSpider
- 22377638
- BindingDB
- 50371402
- ChEMBL
- CHEMBL270686
- ZINC
- ZINC000016052675
- PDBe Ligand
- MFR
- PDB Entries
- 3bht / 7a5b
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 0.823 mg/mL ALOGPS logP 1.69 ALOGPS logP 1.02 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 12.66 Chemaxon pKa (Strongest Basic) 4.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.71 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 67.48 m3·mol-1 Chemaxon Polarizability 24.07 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 + 1.0 Blood Brain Barrier + 0.9628 Caco-2 permeable - 0.507 P-glycoprotein substrate Non-substrate 0.6725 P-glycoprotein inhibitor I Non-inhibitor 0.8147 P-glycoprotein inhibitor II Inhibitor 0.5232 Renal organic cation transporter Non-inhibitor 0.7383 CYP450 2C9 substrate Non-substrate 0.8425 CYP450 2D6 substrate Non-substrate 0.7996 CYP450 3A4 substrate Non-substrate 0.5911 CYP450 1A2 substrate Inhibitor 0.9423 CYP450 2C9 inhibitor Non-inhibitor 0.5347 CYP450 2D6 inhibitor Inhibitor 0.6149 CYP450 2C19 inhibitor Inhibitor 0.819 CYP450 3A4 inhibitor Inhibitor 0.5673 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5964 Ames test AMES toxic 0.8094 Carcinogenicity Non-carcinogens 0.9465 Biodegradation Not ready biodegradable 0.9972 Rat acute toxicity 2.3715 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8312 hERG inhibition (predictor II) Non-inhibitor 0.7316
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01oy-1590000000-7c172338712a855fe18e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-aaeb1569ade1ced7b462 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-cf23fe41366bda5d51c0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-83ffa5fbc3ef48af7d48 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-124abc8b603c8728b898 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0940000000-0f244b2f39ff6f577060 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-2508061bbc44b09a3c5f 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]- 151.74251 predictedDeepCCS 1.0 (2019) [M+H]+ 154.13806 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.15 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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]
2. DetailsCyclin-A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
- Gene Name
- CCNA2
- Uniprot ID
- P20248
- Uniprot Name
- Cyclin-A2
- Molecular Weight
- 48550.365 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 21:29 / Updated at June 12, 2020 16:52