Sri-9439
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Identification
- Generic Name
- Sri-9439
- DrugBank Accession Number
- DB03351
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 331.3745
Monoisotopic: 331.154543579 - Chemical Formula
- C18H17N7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase 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 aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Aminoquinolines and derivatives
- Direct Parent
- Aminoquinolines and derivatives
- Alternative Parents
- Pyrido[2,3-d]pyrimidines / Secondary alkylarylamines / Methylpyridines / Aralkylamines / Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Primary amines show 2 more
- Substituents
- Amine / Aminopyrimidine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KMSATRJZEXNGDP-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
- IUPAC Name
- 5-methyl-6-{[(quinolin-5-yl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
- SMILES
- CC1=C(CNC2=CC=CC3=NC=CC=C23)C=NC2=NC(N)=NC(N)=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446752
- PubChem Substance
- 46506145
- ChemSpider
- 394033
- BindingDB
- 50107995
- ChEMBL
- CHEMBL151958
- ZINC
- ZINC000012503486
- PDBe Ligand
- LIH
- PDB Entries
- 1kms
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 0.0267 mg/mL ALOGPS logP 2.09 ALOGPS logP 2.02 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 16.06 Chemaxon pKa (Strongest Basic) 5.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 115.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 101.65 m3·mol-1 Chemaxon Polarizability 35.57 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 + 0.9306 Caco-2 permeable + 0.5137 P-glycoprotein substrate Substrate 0.5257 P-glycoprotein inhibitor I Non-inhibitor 0.7636 P-glycoprotein inhibitor II Non-inhibitor 0.618 Renal organic cation transporter Non-inhibitor 0.6727 CYP450 2C9 substrate Non-substrate 0.8313 CYP450 2D6 substrate Non-substrate 0.8258 CYP450 3A4 substrate Non-substrate 0.7092 CYP450 1A2 substrate Inhibitor 0.9027 CYP450 2C9 inhibitor Non-inhibitor 0.9508 CYP450 2D6 inhibitor Non-inhibitor 0.5747 CYP450 2C19 inhibitor Non-inhibitor 0.8086 CYP450 3A4 inhibitor Non-inhibitor 0.7898 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7019 Ames test Non AMES toxic 0.6934 Carcinogenicity Non-carcinogens 0.9119 Biodegradation Not ready biodegradable 0.9881 Rat acute toxicity 3.1004 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9041 hERG inhibition (predictor II) Non-inhibitor 0.6802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-4e1facd9de00272a6d04 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0019000000-a7bbef269f8feec3d77c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-d6b08e9518f09857111b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0129000000-ea4ab0feeb30c133a9d1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0933000000-a7f210d0b2eddb7cc37f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9352000000-8b6c3d71659b9460ddc8 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]- 175.73372 predictedDeepCCS 1.0 (2019) [M+H]+ 178.09172 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.12257 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadph binding
- Specific Function
- Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA pre...
- Gene Name
- DHFR
- Uniprot ID
- P00374
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 21452.61 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52