Taladegib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Taladegib
Accession Number
DB12550
Type
Small Molecule
Groups
Investigational
Description

Taladegib has been used in trials studying the treatment of Solid Tumor, COLON CANCER, BREAST CANCER, Advanced Cancer, and Rhabdomyosarcoma, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
LY2940680
Categories
UNII
QY8BWX1LJ5
CAS number
1258861-20-9
Weight
Average: 512.502
Monoisotopic: 512.19477224
Chemical Formula
C26H24F4N6O
InChI Key
SZBGQDXLNMELTB-UHFFFAOYSA-N
InChI
InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
IUPAC Name
4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
SMILES
CN(C1CCN(CC1)C1=NN=C(C2=CC=NN2C)C2=CC=CC=C12)C(=O)C1=C(C=C(F)C=C1)C(F)(F)F

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
49848070
PubChem Substance
347828775
ChemSpider
26323626
ChEMBL
CHEMBL2142592
HET
1KS
PDB Entries
4jkv

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentCancer, Breast / Cholangiocarcinomas / Malignant Neoplasm of Colon / Soft Tissue Sarcoma (STS) / Tumors, Solid1
1Active Not RecruitingTreatmentNeoplasms Metastasis1
1CompletedNot AvailableHealthy Volunteers1
1CompletedTreatmentCancer, Advanced1
1WithdrawnTreatmentMedulloblastoma, Childhood / Rhabdomyosarcomas1
1, 2Active Not RecruitingTreatmentAdenocarcinomas of the Gastroesophageal Junction / Esophageal Cancers / Stage IB Esophageal Adenocarcinoma AJCC v7 / Stage II Esophageal Adenocarcinoma AJCC v7 / Stage IIA Esophageal Adenocarcinoma AJCC v7 / Stage IIB Esophageal Adenocarcinoma AJCC v7 / Stage IIIA Esophageal Adenocarcinoma AJCC v7 / Stage IIIB Esophageal Adenocarcinoma AJCC v71
1, 2TerminatedTreatmentSmall Cell Lung Carcinoma1

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 Solubility0.0033 mg/mLALOGPS
logP4.55ALOGPS
logP3.98ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area67.15 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity145.08 m3·mol-1ChemAxon
Polarizability49.2 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Phthalazines
Alternative Parents
Trifluoromethylbenzenes / 4-halobenzoic acids and derivatives / Benzamides / Dialkylarylamines / Benzoyl derivatives / Aminopyridazines / Fluorobenzenes / Piperidines / Aryl fluorides / Imidolactams
show 9 more
Substituents
Trifluoromethylbenzene / Phthalazine / 4-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzamide / Benzoic acid or derivatives / Benzoyl / Dialkylarylamine / Aminopyridazine / Fluorobenzene
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:49 / Updated on June 04, 2019 07:39