5689-0159 Screening compound: propyl (1S,5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

5689-0159 Screening compound: propyl (1S,5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
5689-0159 Screening compound: propyl (1S,5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5689-0159
propyl (1S,5S,6R,7R)-3-(2-bromophenyl)-4-oxo-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

5689-0159

Molecular Formula

C18H18BrNO4 (C18 H18 BrNO4)

Compound Name

propyl (1S,5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

IUPAC name

propyl (5S6R7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylate

SMILES

CCCOC([C@H]([C@@H]1C(N(C2)c(cccc3)c3Br)=O)[C@@H]3O[C@@]12C=C3)=O

InChI

InChI=1S/C18H18BrNO4/c1-2-9-23-17(22)14-13-7-8-18(24-13)10-20(16(21)15(14)18)12-6-4-3-5-11(12)19/h3-8,13-15H,2,9-10H2,1H3/t13-,14+,15+,18+/m1/s1

InChI Key

XKSAJNGWGQWNCX-LLDVTBCESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.25

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

3.319

Distribution Coefficient, logD

3.319

Water Solubility, LogSw

-3.70

Polar Surface Area

44.848

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

-6.70

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

44.40

5689-0159 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)

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 5689-0159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5689-0159?
Check Price and Availability of 5689-0159, 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 5689-0159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5689-0159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5689-0159
  • 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 5689-0159 available by request