NAV

Cevipabulin

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
3D
Similar Structures
Weight
Average: 464.83
Monoisotopic: 464.1150777
Chemical Formula
C18H18ClF5N6O
Synonyms
  • Cevipabulin
External IDs
  • TTI-237
  • TTI237
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
11488110
PubChem Substance
347828760
ChemSpider
9662925
ChEMBL
CHEMBL1182714
ZINC
ZINC000013981125
PDBe Ligand
G2X
PDB Entries
7cld / 7dp8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedEducational/Counseling/TrainingNeoplasm / Tumor1
1TerminatedTreatmentNeoplasm1

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
PropertyValueSource
Water Solubility0.0275 mg/mLALOGPS
logP3.96ALOGPS
logP3.44Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)15.68Chemaxon
pKa (Strongest Basic)10.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.37 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity118.41 m3·mol-1Chemaxon
Polarizability40.75 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-41526439160731bce4e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-c60e27a679749f919634
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000800000-7f2bfcd6663c2e98cff1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022c-0009400000-875a5e228479aeeb8b8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-9cfcab979fb41ce3e3f7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0009100000-eed3fe0ae67a1209f13f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.84636
predicted
DeepCCS 1.0 (2019)
[M+H]+199.24194
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.61722
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:45 / Updated at February 21, 2021 18:53