(2S)-N-[(3E)-5-Cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]propanamide
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Identification
- Generic Name
- (2S)-N-[(3E)-5-Cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]propanamide
- DrugBank Accession Number
- DB07137
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.3758
Monoisotopic: 337.153874877 - Chemical Formula
- C18H19N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-A2 Not Available Humans UCyclin-dependent kinase 2 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JPAWNIKVRIVDBT-NABPABCNSA-N
- InChI
- InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1
- IUPAC Name
- (2S)-N-[(3E)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
- SMILES
- C[C@H](C(=O)\N=C1/C=C(N=N1)C1CC1)C1=CC=C(C=C1)N1CCNC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9601217
- PubChem Substance
- 99443608
- ChemSpider
- 26325626
- ZINC
- ZINC000103527600
- PDBe Ligand
- 529
- PDB Entries
- 2bpm
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 0.111 mg/mL ALOGPS logP 2.24 ALOGPS logP 0.97 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 15.02 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.49 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 93.14 m3·mol-1 Chemaxon Polarizability 35.73 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 + 0.9834 Caco-2 permeable - 0.5375 P-glycoprotein substrate Substrate 0.5999 P-glycoprotein inhibitor I Non-inhibitor 0.675 P-glycoprotein inhibitor II Non-inhibitor 0.9362 Renal organic cation transporter Non-inhibitor 0.6697 CYP450 2C9 substrate Non-substrate 0.6436 CYP450 2D6 substrate Non-substrate 0.7967 CYP450 3A4 substrate Substrate 0.5347 CYP450 1A2 substrate Non-inhibitor 0.5476 CYP450 2C9 inhibitor Non-inhibitor 0.7055 CYP450 2D6 inhibitor Non-inhibitor 0.87 CYP450 2C19 inhibitor Non-inhibitor 0.6336 CYP450 3A4 inhibitor Non-inhibitor 0.8768 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.735 Ames test AMES toxic 0.5646 Carcinogenicity Non-carcinogens 0.8139 Biodegradation Not ready biodegradable 0.9596 Rat acute toxicity 2.4825 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6507 hERG inhibition (predictor II) Non-inhibitor 0.8077
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0029000000-e7ad9a8da099b4243b43 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-87b6c1417aa84a110e6d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0059000000-365b423865ec96eac65d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052u-0589000000-a096df5d5b38866090d6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pca-2933000000-91c08fe0636c930ea7db Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0596-4920000000-29ee186b9a75545788f7 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]- 178.849 predictedDeepCCS 1.0 (2019) [M+H]+ 181.24457 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.6155 predictedDeepCCS 1.0 (2019)
Targets
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1. 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]
2. 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]
Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52