E856-3013 Screening compound: 4-{[2-(3-chlorophenyl)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl}-N-[(2-fluorophenyl)methyl]benzamide

E856-3013 Screening compound: 4-{[2-(3-chlorophenyl)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl}-N-[(2-fluorophenyl)methyl]benzamide
E856-3013 Screening compound: 4-{[2-(3-chlorophenyl)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl}-N-[(2-fluorophenyl)methyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E856-3013
4-{[2-(3-chlorophenyl)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl}-N-[(2-fluorophenyl)methyl]benzamide

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

E856-3013

Molecular Formula

C27H22ClFN4O2 (C27 H22 ClFN4 O2)

Compound Name

4-{[2-(3-chlorophenyl)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl}-N-[(2-fluorophenyl)methyl]benzamide

IUPAC name

4-{[2-(3-chlorophenyl)-5-oxo-4H5H6H7H-pyrazolo[15-a]pyrimidin-4-yl]methyl}-N-[(2-fluorophenyl)methyl]benzamide

SMILES

O=C(c1ccc(CN(c2cc(-c3cccc(Cl)c3)nn2CC2)C2=O)cc1)NCc(cccc1)c1F

InChI

InChI=1S/C27H22ClFN4O2/c28-22-6-3-5-20(14-22)24-15-25-32(26(34)12-13-33(25)31-24)17-18-8-10-19(11-9-18)27(35)30-16-21-4-1-2-7-23(21)29/h1-11,14-15H,12-13,16-17H2,(H,30,35)

InChI Key

GQKXVZJMRFGCBU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27602810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.95

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.333

Distribution Coefficient, logD

5.333

Water Solubility, LogSw

-5.91

Polar Surface Area

52.434

Acid Dissociation Constant (pKa)

11.60

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

E856-3013 in Drug Discovery

Included in Screening Libraries

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E856-3013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E856-3013?
Check Price and Availability of E856-3013, 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 E856-3013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E856-3013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E856-3013
  • 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 E856-3013 available by request