4856-0089 Screening compound: 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(4-phenyl-1,3-thiazol-2-yl)propanamide

4856-0089 Screening compound: 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(4-phenyl-1,3-thiazol-2-yl)propanamide
4856-0089 Screening compound: 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(4-phenyl-1,3-thiazol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4856-0089
2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(4-phenyl-1,3-thiazol-2-yl)propanamide

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

4856-0089

Molecular Formula

C21H19N3O3S (C21 H19 N3 O3 S)

Compound Name

2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(4-phenyl-1,3-thiazol-2-yl)propanamide

IUPAC name

2-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}-N-(4-phenyl-13-thiazol-2-yl)propanamide

SMILES

CC(C(Nc1nc(-c2ccccc2)cs1)=O)N(C(C1C2C3C=CC1C3)=O)C2=O

InChI

InChI=1S/C21H19N3O3S/c1-11(24-19(26)16-13-7-8-14(9-13)17(16)20(24)27)18(25)23-21-22-15(10-28-21)12-5-3-2-4-6-12/h2-8,10-11,13-14,16-17H,9H2,1H3,(H,22,23,25)

InChI Key

GFSSTFKBUHKJGQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07469936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.971

Distribution Coefficient, logD

2.971

Water Solubility, LogSw

-3.40

Polar Surface Area

62.814

Acid Dissociation Constant (pKa)

11.37

Base Dissociation Constant (pKb)

-1.68

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

33.30

4856-0089 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4856-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4856-0089?
Check Price and Availability of 4856-0089, 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 4856-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4856-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4856-0089
  • 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 4856-0089 available by request