C123-0489 Screening compound: (1S,5S,7R)-N~6~-(2-furylmethyl)-3-(4-methylbenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C123-0489 Screening compound: (1S,5S,7R)-N~6~-(2-furylmethyl)-3-(4-methylbenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C123-0489 Screening compound: (1S,5S,7R)-N~6~-(2-furylmethyl)-3-(4-methylbenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C123-0489
(1S,5S,7R)-N~6~-(2-furylmethyl)-3-(4-methylbenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

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

C123-0489

Molecular Formula

C22H22N2O4 (C22 H22 N2 O4)

Compound Name

(1S,5S,7R)-N~6~-(2-furylmethyl)-3-(4-methylbenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

IUPAC name

(5S7R)-N-[(furan-2-yl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxamide

SMILES

Cc1ccc(CN(C[C@@]2([C@@H]3C4C(NCc5ccco5)=O)O[C@@H]4C=C2)C3=O)cc1

InChI

InChI=1S/C22H22N2O4/c1-14-4-6-15(7-5-14)12-24-13-22-9-8-17(28-22)18(19(22)21(24)26)20(25)23-11-16-3-2-10-27-16/h2-10,17-19H,11-13H2,1H3,(H,23,25)/t17-,18?,19-,22+/m1/s1

InChI Key

RWKZFNODIXGMSY-CGUCDKRXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.319

Distribution Coefficient, logD

2.319

Water Solubility, LogSw

-2.71

Polar Surface Area

56.709

Acid Dissociation Constant (pKa)

10.96

Base Dissociation Constant (pKb)

-2.99

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

36.36

C123-0489 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)

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
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C123-0489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C123-0489?
Check Price and Availability of C123-0489, 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 C123-0489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C123-0489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C123-0489
  • 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 C123-0489 available by request