NAV

PHA-793887

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

Identification

Generic Name
PHA-793887
DrugBank Accession Number
DB12686
Background

PHA-793887 has been used in trials studying the treatment of Advanced/Metastatic Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 361.4817
Monoisotopic: 361.247775261
Chemical Formula
C19H31N5O2
Synonyms
Not Available
External IDs
  • PHA-793887
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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 piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Piperidinecarboxylic acids and derivatives
Direct Parent
Piperidinecarboxamides
Alternative Parents
N-arylamides / Pyrrolopyrazoles / Fatty amides / Imidolactams / Heteroaromatic compounds / Tertiary carboxylic acid amides / Pyrazoles / Pyrroles / Secondary carboxylic acid amides / Amino acids and derivatives
show 6 more
Substituents
Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
MKS45S912B
CAS number
718630-59-2
InChI Key
HUXYBQXJVXOMKX-UHFFFAOYSA-N
InChI
InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
IUPAC Name
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide
SMILES
CC(C)CC(=O)NC1=NNC2=C1CN(C(=O)C1CCN(C)CC1)C2(C)C

References

General References
Not Available
PubChem Compound
46191454
PubChem Substance
347828888
ChemSpider
24747380
BindingDB
50378657
ChEBI
91371
ChEMBL
CHEMBL1230607
ZINC
ZINC000052509437
PDBe Ligand
889
PDB Entries
2wpa

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentAdvanced or Metastatic Solid Tumor1

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 Solubility0.0937 mg/mLALOGPS
logP2.01ALOGPS
logP1.57Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.15Chemaxon
pKa (Strongest Basic)8.79Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81.33 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity104.73 m3·mol-1Chemaxon
Polarizability41.3 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-03di-0009000000-6e60a8ae0e64e248afff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-3f1e6ac54172dd06fce4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1149000000-47bbd4c763ad34cc35fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-024i-4095000000-ff82046839d2a2210d54
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4906000000-57127a3ddc4c04eeee24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r7-6976000000-674c11bf01452d7216ae
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]-210.514429
predicted
DarkChem Lite v0.1.0
[M-H]-193.52097
predicted
DeepCCS 1.0 (2019)
[M+H]+211.442229
predicted
DarkChem Lite v0.1.0
[M+H]+195.87895
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.626029
predicted
DarkChem Lite v0.1.0
[M+Na]+202.50941
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:37 / Updated at June 12, 2020 16:53