5969-0064 Screening compound: ethyl (1S,5S,6R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

5969-0064 Screening compound: ethyl (1S,5S,6R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
5969-0064 Screening compound: ethyl (1S,5S,6R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5969-0064
ethyl (1S,5S,6R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

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

5969-0064

Molecular Formula

C19H21NO4 (C19 H21 NO4)

Compound Name

ethyl (1S,5S,6R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

IUPAC name

ethyl (5S6R7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylate

SMILES

CCOC([C@H]([C@@H]1C(N(C2)C(C)c3ccccc3)=O)[C@@H]3O[C@]12C=C3)=O

InChI

InChI=1S/C19H21NO4/c1-3-23-18(22)15-14-9-10-19(24-14)11-20(17(21)16(15)19)12(2)13-7-5-4-6-8-13/h4-10,12,14-16H,3,11H2,1-2H3/t12?,14-,15+,16-,19+/m1/s1

InChI Key

ILQMKZPYGIFLIP-YYBBSLGASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.644

Distribution Coefficient, logD

2.644

Water Solubility, LogSw

-2.89

Polar Surface Area

44.808

Acid Dissociation Constant (pKa)

13.96

Base Dissociation Constant (pKb)

-5.28

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

47.40

5969-0064 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5969-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5969-0064?
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What is the minimum amount of 5969-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5969-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5969-0064
  • 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 5969-0064 available by request