C647-0115 Screening compound: 2-[8-(4-ethylbenzoyl)-9-oxo-2H,3H,6H,9H-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(4-methoxyphenyl)acetamide

C647-0115 Screening compound: 2-[8-(4-ethylbenzoyl)-9-oxo-2H,3H,6H,9H-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(4-methoxyphenyl)acetamide
C647-0115 Screening compound: 2-[8-(4-ethylbenzoyl)-9-oxo-2H,3H,6H,9H-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C647-0115
2-[8-(4-ethylbenzoyl)-9-oxo-2H,3H,6H,9H-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(4-methoxyphenyl)acetamide

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

C647-0115

Molecular Formula

C29H26N2O6 (C29 H26 N2 O6)

Compound Name

2-[8-(4-ethylbenzoyl)-9-oxo-2H,3H,6H,9H-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(4-methoxyphenyl)acetamide

IUPAC name

2-[8-(4-ethylbenzoyl)-9-oxo-2H3H6H9H-[14]dioxino[23-g]quinolin-6-yl]-N-(4-methoxyphenyl)acetamide

SMILES

CCc(cc1)ccc1C(C1=CN(CC(Nc(cc2)ccc2OC)=O)c(cc2OCCOc2c2)c2C1=O)=O

InChI

InChI=1S/C29H26N2O6/c1-3-18-4-6-19(7-5-18)28(33)23-16-31(17-27(32)30-20-8-10-21(35-2)11-9-20)24-15-26-25(36-12-13-37-26)14-22(24)29(23)34/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,30,32)

InChI Key

OQQDPUMSQWVQKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05899855

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.917

Distribution Coefficient, logD

3.917

Water Solubility, LogSw

-4.11

Polar Surface Area

75.546

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

C647-0115 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C647-0115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C647-0115?
Check Price and Availability of C647-0115, 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 C647-0115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C647-0115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C647-0115
  • 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 C647-0115 available by request