Cevipabulin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Cevipabulin
- DrugBank Accession Number
- DB12533
- Background
Cevipabulin has been used in trials studying the treatment and educational/counseling/training of Tumors and Neoplasms.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 464.83
Monoisotopic: 464.1150777 - Chemical Formula
- C18H18ClF5N6O
- Synonyms
- Cevipabulin
- External IDs
- TTI-237
- TTI237
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Phenylpyrimidines
- Alternative Parents
- Triazolopyrimidines / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aminopyrimidines and derivatives / Fluorobenzenes / Halopyrimidines / Aryl chlorides / Aryl fluorides / Triazoles show 7 more
- Substituents
- 1,2,4-triazole / 5-phenylpyrimidine / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P14M0DWS2J
- CAS number
- 849550-05-6
- InChI Key
- ZUZPCOQWSYNWLU-VIFPVBQESA-N
- InChI
- InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1
- IUPAC Name
- 5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
- SMILES
- CNCCCOC1=CC(F)=C(C(F)=C1)C1=C(N[C@@H](C)C(F)(F)F)N2N=CN=C2N=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11488110
- PubChem Substance
- 347828760
- ChemSpider
- 9662925
- ChEMBL
- CHEMBL1182714
- ZINC
- ZINC000013981125
- PDBe Ligand
- G2X
- PDB Entries
- 7cld / 7dp8
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0275 mg/mL ALOGPS logP 3.96 ALOGPS logP 3.44 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 15.68 Chemaxon pKa (Strongest Basic) 10.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 76.37 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 118.41 m3·mol-1 Chemaxon Polarizability 40.75 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 Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-41526439160731bce4e7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0001900000-c60e27a679749f919634 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000800000-7f2bfcd6663c2e98cff1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-022c-0009400000-875a5e228479aeeb8b8d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-9cfcab979fb41ce3e3f7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-0009100000-eed3fe0ae67a1209f13f 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]- 196.84636 predictedDeepCCS 1.0 (2019) [M+H]+ 199.24194 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.61722 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:45 / Updated at February 21, 2021 18:53