NAV

Acetyldinaline

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

Identification

Generic Name
Acetyldinaline
DrugBank Accession Number
DB16142
Background

Acetyldinaline is under investigation in clinical trial NCT00005624 (CI-994 in Treating Patients With Advanced Myeloma).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 227.267
Monoisotopic: 227.105862051
Chemical Formula
C13H13N3O
Synonyms
  • Dinalin
  • Dinaline
External IDs
  • NSC-328786
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
RG9G4Z82PY
CAS number
58338-59-3
InChI Key
QGMGHALXLXKCBD-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)
IUPAC Name
4-amino-N-(2-aminophenyl)benzamide
SMILES
NC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1N

References

General References
Not Available
ChemSpider
38972
BindingDB
115054
ChEMBL
CHEMBL1351761
ZINC
ZINC000000001310

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMultiple Myeloma (MM)1

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 Solubility0.167 mg/mLALOGPS
logP0.85ALOGPS
logP1.41Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.14Chemaxon
pKa (Strongest Basic)3.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area81.14 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity70.99 m3·mol-1Chemaxon
Polarizability24.52 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-00di-0900000000-92480266f49f8eaa348d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2090000000-6221494b3a0d10820a2a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0930000000-bc4993186e50719b6d1a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-005i-1940000000-a1d3f7383a78d57b97bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-51b80cee2d42f8b18562
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-8021256733e94a559e38
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]-163.7588601
predicted
DarkChem Lite v0.1.0
[M-H]-151.25404
predicted
DeepCCS 1.0 (2019)
[M+H]+164.2593601
predicted
DarkChem Lite v0.1.0
[M+H]+153.61205
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.4027601
predicted
DarkChem Lite v0.1.0
[M+Na]+159.70518
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:13 / Updated at December 20, 2020 03:37