5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine
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Overview
- DrugBank ID
- DB08741
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine
- DrugBank Accession Number
- DB08741
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 354.403
Monoisotopic: 354.16919059 - Chemical Formula
- C19H22N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase Not Available Staphylococcus aureus - 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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrans
- Sub Class
- 1-benzopyrans
- Direct Parent
- 1-benzopyrans
- Alternative Parents
- Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 1-benzopyran / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RG4NWL6NKS
- CAS number
- Not Available
- InChI Key
- HWJPWWYTGBZDEG-AWEZNQCLSA-N
- InChI
- InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1
- IUPAC Name
- 5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
- SMILES
- [H][C@@]1(OC2=C(OC)C(OC)=CC(CC3=C(N)N=C(N)N=C3)=C2C=C1)C1CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10247560
- PubChem Substance
- 99445212
- ChemSpider
- 8423047
- BindingDB
- 50336513
- ChEBI
- 131752
- ChEMBL
- CHEMBL1236788
- ZINC
- ZINC000003612862
- PDBe Ligand
- XCF
- PDB Entries
- 3frf / 3fy8 / 3fy9 / 3fyv / 3fyw
Clinical Trials
- Clinical Trials
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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 0.142 mg/mL ALOGPS logP 2.35 ALOGPS logP 2.49 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 17.32 Chemaxon pKa (Strongest Basic) 7.15 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 105.51 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 101.99 m3·mol-1 Chemaxon Polarizability 37.51 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8834 Caco-2 permeable + 0.6531 P-glycoprotein substrate Substrate 0.5424 P-glycoprotein inhibitor I Non-inhibitor 0.7191 P-glycoprotein inhibitor II Non-inhibitor 0.582 Renal organic cation transporter Non-inhibitor 0.8809 CYP450 2C9 substrate Non-substrate 0.8649 CYP450 2D6 substrate Non-substrate 0.8579 CYP450 3A4 substrate Non-substrate 0.5331 CYP450 1A2 substrate Non-inhibitor 0.5366 CYP450 2C9 inhibitor Non-inhibitor 0.5475 CYP450 2D6 inhibitor Non-inhibitor 0.7058 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.608 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8307 Ames test Non AMES toxic 0.5137 Carcinogenicity Non-carcinogens 0.9371 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2832 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9377 hERG inhibition (predictor II) Non-inhibitor 0.8162
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-84bd9a5653cca48073ec Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-3dc59f30dc86ad78addb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0049000000-e7582a888fb23070072e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-b9538285b676e7a5f8ca Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-1179000000-0b7a4266291bd39274ba Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0091000000-5af35df9f6fa3f23af43 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]- 183.62573 predictedDeepCCS 1.0 (2019) [M+H]+ 185.98375 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.41693 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Specific Function
- dihydrofolate reductase activity
- Gene Name
- folA
- Uniprot ID
- P0A017
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 18250.85 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 21:34 / Updated at June 12, 2020 16:52