NAV

SB-218078

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

Identification

Generic Name
SB-218078
DrugBank Accession Number
DB17051
Background

SB-218078 is a specific inhibitor of CHK1.1

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 393.402
Monoisotopic: 393.111341355
Chemical Formula
C24H15N3O3
Synonyms
  • 9,10,11,12-tetrahydro-9,12-epoxy-1h-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-1,3(2h)-dione
  • 9,12-epoxy-1h-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-1,3(2h)-dione, 9,10,11,12-tetrahydro-
External IDs
  • SB-218078
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
SB-218078 hydrochlorideNot AvailableNot AvailableNot applicable

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
S6U3J3UP11
CAS number
135897-06-2
InChI Key
OTPNDVKVEAIXTI-UHFFFAOYSA-N
InChI
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
IUPAC Name
28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-3,5-dione
SMILES
O=C1NC(=O)C2=C1C1=C3N(C4CCC(O4)N4C5=C(C=CC=C5)C2=C34)C2=C1C=CC=C2

References

General References
  1. Fishler T, Li YY, Wang RH, Kim HS, Sengupta K, Vassilopoulos A, Lahusen T, Xu X, Lee MH, Liu Q, Elledge SJ, Ried T, Deng CX: Genetic instability and mammary tumor formation in mice carrying mammary-specific disruption of Chk1 and p53. Oncogene. 2010 Jul 15;29(28):4007-17. doi: 10.1038/onc.2010.163. Epub 2010 May 17. [Article]
ChemSpider
2632300
BindingDB
17140
ChEBI
91500
ChEMBL
CHEMBL304428

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0622 mg/mLALOGPS
logP3.2ALOGPS
logP3.76Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.03Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area65.26 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity110.25 m3·mol-1Chemaxon
Polarizability41.47 Å3Chemaxon
Number of Rings8Chemaxon
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at October 11, 2022 18:26 / Updated at December 13, 2022 10:46