Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- FR239087
- DrugBank Accession Number
- DB03370
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for FR239087 (DB03370)
- Weight
- Average: 342.22
Monoisotopic: 341.069782217 - Chemical Formula
- C15H17Cl2N3O2
- 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
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Not Available
- Mechanism of action
Target Actions Organism AAdenosine deaminase inhibitorHumans - 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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Dichlorobenzenes
- Alternative Parents
- 2-heteroaryl carboxamides / Carbonylimidazoles / N-substituted imidazoles / Aryl chlorides / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,2-dichlorobenzene / 2-heteroaryl carboxamide / Alcohol / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative show 17 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
- HCJYSIGJDKNVRU-TVQRCGJNSA-N
- InChI
- InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
- IUPAC Name
- 1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide
- SMILES
- [H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC(Cl)=C1Cl)N1C=NC(=C1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449014
- PubChem Substance
- 46506851
- ChemSpider
- 395650
- BindingDB
- 22949
- ChEMBL
- CHEMBL328139
- ZINC
- ZINC000000025432
- PDBe Ligand
- FR7
- PDB Entries
- 1v79
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 0.0377 mg/mL ALOGPS logP 2.63 ALOGPS logP 2.77 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 13.81 Chemaxon pKa (Strongest Basic) 3.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.14 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 86.58 m3·mol-1 Chemaxon Polarizability 33.73 Å3 Chemaxon Number of Rings 2 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 + 0.9825 Blood Brain Barrier - 0.5564 Caco-2 permeable - 0.6199 P-glycoprotein substrate Non-substrate 0.5743 P-glycoprotein inhibitor I Non-inhibitor 0.934 P-glycoprotein inhibitor II Inhibitor 0.5 Renal organic cation transporter Non-inhibitor 0.676 CYP450 2C9 substrate Non-substrate 0.7363 CYP450 2D6 substrate Non-substrate 0.8305 CYP450 3A4 substrate Non-substrate 0.5359 CYP450 1A2 substrate Non-inhibitor 0.5658 CYP450 2C9 inhibitor Non-inhibitor 0.6547 CYP450 2D6 inhibitor Non-inhibitor 0.7547 CYP450 2C19 inhibitor Non-inhibitor 0.519 CYP450 3A4 inhibitor Inhibitor 0.7129 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7806 Ames test Non AMES toxic 0.7538 Carcinogenicity Non-carcinogens 0.8943 Biodegradation Not ready biodegradable 0.9733 Rat acute toxicity 2.4661 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9701 hERG inhibition (predictor II) Non-inhibitor 0.5494
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03kc-4933000000-c398c9568730bc7df3fd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0009000000-934ca5948e063978e192 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-0097000000-ab6854688820281a42de Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03nc-0296000000-af8d5c2ba0638c4e78c2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03kc-3390000000-ce506c57c21ad70baae7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9020000000-a55fc2f829f495cec68c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-874db07ff715d80b084d 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]- 165.03798 predictedDeepCCS 1.0 (2019) [M+H]+ 167.43355 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.26971 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine (PubMed:16670267, PubMed:23193172, PubMed:26166670, PubMed:8452534, PubMed:9361033). Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, and so contributes indirectly to cellular signaling events. Acts as a positive regulator of T-cell coactivation, by binding DPP4 (PubMed:20959412). Its interaction with DPP4 regulates lymphocyte-epithelial cell adhesion (PubMed:11772392). Enhances dendritic cell immunogenicity by affecting dendritic cell costimulatory molecule expression and cytokines and chemokines secretion (By similarity). Enhances CD4+ T-cell differentiation and proliferation (PubMed:20959412). Acts as a positive modulator of adenosine receptors ADORA1 and ADORA2A, by enhancing their ligand affinity via conformational change (PubMed:23193172). Stimulates plasminogen activation (PubMed:15016824). Plays a role in male fertility (PubMed:21919946, PubMed:26166670). Plays a protective role in early postimplantation embryonic development (By similarity). Also responsible for the deamination of cordycepin (3'-deoxyadenosine), a fungal natural product that shows antitumor, antibacterial, antifungal, antivirus, and immune regulation properties (PubMed:26038697)
- Specific Function
- 2'-deoxyadenosine deaminase activity
- Gene Name
- ADA
- Uniprot ID
- P00813
- Uniprot Name
- Adenosine deaminase
- Molecular Weight
- 40764.13 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22