H3B-6527

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

Identification

Generic Name
H3B-6527
DrugBank Accession Number
DB15169
Background

H3B-6527 is under investigation in clinical trial NCT03424577 (A Study to Evaluate the Food-Effect of H3B-6527).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 629.54
Monoisotopic: 628.208007
Chemical Formula
C29H34Cl2N8O4
Synonyms
  • (N-{2-[(6-{[(2,6-Dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4- yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}prop-2-enamide)
  • 2-PROPENAMIDE, N-(2-((6-((((2,6-DICHLORO-3,5-DIMETHOXYPHENYL)AMINO)CARBONYL)METHYLAMINO)-4-PYRIMIDINYL)AMINO)-5-(4-ETHYL-1-PIPERAZINYL)PHENYL)-
  • H3B 6527
  • H3B6527
  • N-(2-((6-(((2,6-DICHLORO-3,5 DIMETHOXYPHENYL) CARBAMOYL) (METHYL)AMINO)PYRIMIDIN-4-YL)AMINO)-5-(4-ETHYLPIPERAZIN-1-YL)PHENYL)PROP-2-ENAMIDE

Pharmacology

Indication

Not Available

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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
4HTE364XIK
CAS number
1702259-66-2
InChI Key
MBWRLLRCTIYXDW-UHFFFAOYSA-N
InChI
InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)
IUPAC Name
N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}prop-2-enamide
SMILES
CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(=O)NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C(NC(=O)C=C)=C1

References

General References
Not Available
ChemSpider
58172617
BindingDB
249396
ChEMBL
CHEMBL3939295
ZINC
ZINC000521836463

Clinical Trials

Clinical Trials

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 Solubility0.0162 mg/mLALOGPS
logP4.59ALOGPS
logP4.79Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.98Chemaxon
pKa (Strongest Basic)8.14Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area124.19 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity172.22 m3·mol-1Chemaxon
Polarizability64.67 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-004i-0000139000-b57e77184fde32a934e5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0000092000-dfab47aa33274d5c606f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009030000-52d8e30e7b5568487bb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ea-2000093000-7b4979c0317aba89123f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-2006093000-76a5761abc9ccd6634c5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0200091000-065ea34d06da75362397
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:55 / Updated at July 18, 2023 22:57