5689-0128F Screening compound: (1S,5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

5689-0128F Screening compound: (1S,5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
5689-0128F Screening compound: (1S,5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5689-0128F
(1S,5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

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

5689-0128F

Molecular Formula

C16H15NO4 (C16 H15 NO4)

Compound Name

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

IUPAC name

(5S7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylic acid

SMILES

Cc(cccc1)c1N(C[C@@]1([C@@H]2C3C(O)=O)O[C@@H]3C=C1)C2=O

InChI

InChI=1S/C16H15NO4/c1-9-4-2-3-5-10(9)17-8-16-7-6-11(21-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)/t11-,12?,13-,16+/m1/s1

InChI Key

VYOXIQJGYVCXOY-RQYPDSRBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.708

Distribution Coefficient, logD

-0.513

Water Solubility, LogSw

-2.04

Polar Surface Area

52.209

Acid Dissociation Constant (pKa)

5.18

Base Dissociation Constant (pKb)

-4.18

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

37.50

5689-0128F in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 5689-0128F chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5689-0128F?
Check Price and Availability of 5689-0128F, 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 5689-0128F you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5689-0128F
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5689-0128F
  • 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 5689-0128F available by request