E686-0277 Screening compound: ethyl 4-{3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-amido}benzoate

E686-0277 Screening compound: ethyl 4-{3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-amido}benzoate
E686-0277 Screening compound: ethyl 4-{3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-amido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E686-0277
ethyl 4-{3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-amido}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

E686-0277

Molecular Formula

C21H25NO5 (C21 H25 NO5)

Compound Name

ethyl 4-{3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-amido}benzoate

IUPAC name

ethyl 4-{3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-amido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(C(C1(CCCCCC1)O1)=C(C)C1=O)=O)=O

InChI

InChI=1S/C21H25NO5/c1-3-26-20(25)15-8-10-16(11-9-15)22-18(23)17-14(2)19(24)27-21(17)12-6-4-5-7-13-21/h8-11H,3-7,12-13H2,1-2H3,(H,22,23)

InChI Key

VLAUQURMERXTDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14910056

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.300

Distribution Coefficient, logD

4.296

Water Solubility, LogSw

-4.16

Polar Surface Area

65.240

Acid Dissociation Constant (pKa)

9.49

Base Dissociation Constant (pKb)

-4.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

E686-0277 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E686-0277 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E686-0277?
Check Price and Availability of E686-0277, 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 E686-0277 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E686-0277
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E686-0277
  • 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 E686-0277 available by request