Serdemetan

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

Identification

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Name
Serdemetan
Accession Number
DB12027
Type
Small Molecule
Groups
Investigational
Description

Serdemetan has been used in trials studying the treatment of Neoplasms.

Structure
Thumb
Synonyms
Not Available
External IDs
JNJ-26854165
Categories
UNII
ID6YB4W3V8
CAS number
881202-45-5
Weight
Average: 328.419
Monoisotopic: 328.16879666
Chemical Formula
C21H20N4
InChI Key
CEGSUKYESLWKJP-UHFFFAOYSA-N
InChI
InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)
IUPAC Name
N1-[2-(1H-indol-3-yl)ethyl]-N4-(pyridin-4-yl)benzene-1,4-diamine
SMILES
C(CC1=CNC2=CC=CC=C12)NC1=CC=C(NC2=CC=NC=C2)C=C1

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
11609586
PubChem Substance
347828342
ChemSpider
9784341
ChEMBL
CHEMBL2137530

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentNeoplasms1

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 Solubility0.00292 mg/mLALOGPS
logP4.75ALOGPS
logP3.78ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)17.16ChemAxon
pKa (Strongest Basic)8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.74 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity103.04 m3·mol-1ChemAxon
Polarizability37.82 Å3ChemAxon
Number of Rings4ChemAxon
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/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 tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Tryptamines and derivatives
Direct Parent
Tryptamines and derivatives
Alternative Parents
3-alkylindoles / Phenylalkylamines / Aniline and substituted anilines / Secondary alkylarylamines / Aminopyridines and derivatives / Substituted pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Tryptamine / 3-alkylindole / Indole / Aniline or substituted anilines / Phenylalkylamine / Aminopyridine / Aralkylamine / Secondary aliphatic/aromatic amine / Benzenoid / Monocyclic benzene moiety
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:12 / Updated on June 04, 2019 07:30