NAV

Gusacitinib

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

Identification

Generic Name
Gusacitinib
DrugBank Accession Number
DB15670
Background

Gusacitinib is under investigation in clinical trial NCT02550678 (A Study of the Efficacy and Safety of ASN-002 in Adult Patients With Low-risk Nodular Basal Cell Carcinoma).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 460.542
Monoisotopic: 460.233522174
Chemical Formula
C24H28N8O2
Synonyms
  • 1-(4-(4-(4-HYDROXY-PIPERIDIN-1-YL)-PHENYLAMINO)-5-OXO-5,6-DIHYDRO-PYRIMIDO(4,5-D)PYRIDAZIN-2-YL)-PIPERIDIN-4-YL-ACETONITRILE
  • Gusacitinib
External IDs
  • ASN-002
  • ASN002
  • EN-3351
  • EN3351
  • WHO 10976
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Dialkylarylamines / Aniline and substituted anilines / Pyridazinones / Aminopyrimidines and derivatives / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols / Lactams / Nitriles
show 3 more
Substituents
Alcohol / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonitrile / Cyanide / Dialkylarylamine
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4801QYW816
CAS number
1425381-60-7
InChI Key
NLFLXLJXEIUQDL-UHFFFAOYSA-N
InChI
InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)
IUPAC Name
2-[1-(4-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5-oxo-5H,6H-pyrimido[4,5-d]pyridazin-2-yl)piperidin-4-yl]acetonitrile
SMILES
OC1CCN(CC1)C1=CC=C(NC2=C3C(=O)NN=CC3=NC(=N2)N2CCC(CC#N)CC2)C=C1

References

General References
Not Available
ChemSpider
71117451
ChEMBL
CHEMBL4594275

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAtopic Dermatitis1
2CompletedTreatmentBasal Cell Carcinoma (BCC) / Nevoid Basal Cell Carcinoma (BCC) Syndrome1
2CompletedTreatmentChronic Hand Dermatitis1
2TerminatedTreatmentAtopic Dermatitis1
1CompletedOtherHealthy Volunteers (HV)2

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 Solubility0.175 mg/mLALOGPS
logP3.46ALOGPS
logP3.61Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.32Chemaxon
pKa (Strongest Basic)5.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area129.77 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity131.72 m3·mol-1Chemaxon
Polarizability49.8 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-0006-0000900000-576193144167abcef889
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-babf4b842c0281236f88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-5b7eb0d2ce5c7a547fc7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1002900000-622cf317f80824903db0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03el-0013900000-4f902c1fed5717bdb82f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ir0-0749400000-027e460100a052a18376
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at April 20, 2020 15:33 / Updated at September 24, 2023 02:55