K978-0109 Screening compound: 4-{2-oxo-2-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

K978-0109 Screening compound: 4-{2-oxo-2-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
K978-0109 Screening compound: 4-{2-oxo-2-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K978-0109
4-{2-oxo-2-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K978-0109

Molecular Formula

C22H22N2O3 (C22 H22 N2 O3)

Compound Name

4-{2-oxo-2-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

n/a

SMILES

O=C(CN(C(C1C2C3C=CC1C3)=O)C2=O)N(CC1)CC=C1c1ccccc1

InChI

InChI=1S/C22H22N2O3/c25-18(23-10-8-15(9-11-23)14-4-2-1-3-5-14)13-24-21(26)19-16-6-7-17(12-16)20(19)22(24)27/h1-8,16-17,19-20H,9-13H2

InChI Key

BTXJCYPAPYUGFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15115594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.941

Distribution Coefficient, logD

1.941

Water Solubility, LogSw

-2.29

Polar Surface Area

46.457

Acid Dissociation Constant (pKa)

18.15

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

40.90

K978-0109 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

DGK Inhibitors Library (10558 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
  • Kinases

References: we are preparing a list of scientific research reports with K978-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K978-0109?
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What is the minimum amount of K978-0109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K978-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K978-0109
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K978-0109 available by request