K978-0094 Screening compound: ethyl 4-{[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]amino}benzoate

K978-0094 Screening compound: ethyl 4-{[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]amino}benzoate
K978-0094 Screening compound: ethyl 4-{[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K978-0094
ethyl 4-{[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]amino}benzoate

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

K978-0094

Molecular Formula

C20H20N2O5 (C20 H20 N2 O5)

Compound Name

ethyl 4-{[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]amino}benzoate

IUPAC name

ethyl 4-(2-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CN(C(C1C2C3C=CC1C3)=O)C2=O)=O)=O

InChI

InChI=1S/C20H20N2O5/c1-2-27-20(26)11-5-7-14(8-6-11)21-15(23)10-22-18(24)16-12-3-4-13(9-12)17(16)19(22)25/h3-8,12-13,16-17H,2,9-10H2,1H3,(H,21,23)

InChI Key

QPQISXCLJNYQEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03186756

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.046

Distribution Coefficient, logD

2.046

Water Solubility, LogSw

-2.64

Polar Surface Area

74.239

Acid Dissociation Constant (pKa)

10.90

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

40.00

K978-0094 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Dark Chemical Matter Library (18430 compounds)

SH2 Library (10483 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
  • Endocrine
Targets:
  • Proteases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with K978-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K978-0094?
Check Price and Availability of K978-0094, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K978-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K978-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K978-0094
  • 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 K978-0094 available by request