NAV

MK-8776

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

Identification

Generic Name
MK-8776
DrugBank Accession Number
DB11899
Background

Sch 900776 has been used in trials studying the treatment of Neoplasms, Hodgkin Disease, Adult Erythroleukemia, Lymphoma, Non-Hodgkin, and Myelogenous Leukemia, Acute, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 376.262
Monoisotopic: 375.080707
Chemical Formula
C15H18BrN7
Synonyms
Not Available
External IDs
  • SCH 900776
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrazolopyrimidines
Sub Class
Pyrazolo[1,5-a]pyrimidines
Direct Parent
Pyrazolo[1,5-a]pyrimidines
Alternative Parents
Halopyrimidines / Aralkylamines / Aminopyrimidines and derivatives / Piperidines / Aryl bromides / Pyrazoles / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Primary amines
show 2 more
Substituents
Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Halopyrimidine / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K2ZSF0992C
CAS number
891494-63-6
InChI Key
GMIZZEXBPRLVIV-SECBINFHSA-N
InChI
InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1
IUPAC Name
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES
CN1C=C(C=N1)C1=C2N=C([C@@H]3CCCNC3)C(Br)=C(N)N2N=C1

References

General References
Not Available
PubChem Compound
46239015
PubChem Substance
347828232
ChemSpider
28424100
BindingDB
50434372
ChEMBL
CHEMBL2386889
ZINC
ZINC000060328032

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAdult Acute Megakaryoblastic Leukemia (M7) / Adult Acute Monoblastic Leukemia (M5a) / Adult Acute Monocytic Leukemia (M5b) / Adult Acute Myeloblastic Leukemia With Maturation (M2) / Adult Acute Myeloblastic Leukemia Without Maturation (M1) / Adult Acute Myeloid Leukemia With Inv(16)(p13.1q22); CBFB-MYH11 / Adult Acute Myeloid Leukemia With Minimal Differentiation / Adult Acute Myeloid Leukemia With t(16;16)(p13.1;q22); CBFB-MYH11 / Adult Acute Myeloid Leukemia With t(8;21)(q22;q22); RUNX1-RUNX1T1 / Adult Acute Myeloid Leukemia With t(9;11)(p22;q23); MLLT3-MLL / Adult Acute Myelomonocytic Leukemia (M4) / Adult Erythroleukemia / Adult Pure Erythroid Leukemia / Alkylating Agent-Related Acute Myeloid Leukemia / Recurrent Adult Acute Myeloid Leukemia1
1CompletedTreatmentHodgkins Disease (HD) / Neoplasm / Non-Hodgkin's Lymphoma (NHL)1
1TerminatedTreatmentAcute Lymphocytic Leukemia (ALL) / Acute Myeloid Leukemia / Myelogenous Leukemia, Chronic, Aggressive Phase / Philadelphia Chromosome Positive Acute Lymphoblastic Leukemia (Ph+ ALL)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 Solubility0.0971 mg/mLALOGPS
logP1.59ALOGPS
logP1.15Chemaxon
logS-3.6ALOGPS
pKa (Strongest Basic)9.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area86.06 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity114.26 m3·mol-1Chemaxon
Polarizability35.95 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-004i-0009000000-692c6804f97c01ca9ccf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-5f15d24bd7532432149e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-464066452048313ed732
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1109000000-6fd8098229a5157c1bfa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0532-0319000000-d9992f10da7d78cb8ea7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9214000000-42ffabcd56f7dd25409d
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]-174.43431
predicted
DeepCCS 1.0 (2019)
[M+H]+176.79233
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.6549
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:58 / Updated at June 12, 2020 16:53