J079-0617 Screening compound: 2-{4-[(6-ethoxy-2-oxo-2H-chromen-4-yl)methyl]piperazin-1-yl}-N-(4-fluorophenyl)-N-methylacetamide

J079-0617 Screening compound: 2-{4-[(6-ethoxy-2-oxo-2H-chromen-4-yl)methyl]piperazin-1-yl}-N-(4-fluorophenyl)-N-methylacetamide
J079-0617 Screening compound: 2-{4-[(6-ethoxy-2-oxo-2H-chromen-4-yl)methyl]piperazin-1-yl}-N-(4-fluorophenyl)-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J079-0617
2-{4-[(6-ethoxy-2-oxo-2H-chromen-4-yl)methyl]piperazin-1-yl}-N-(4-fluorophenyl)-N-methylacetamide

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

J079-0617

Molecular Formula

C25H28FN3O4 (C25 H28 FN3 O4)

Compound Name

2-{4-[(6-ethoxy-2-oxo-2H-chromen-4-yl)methyl]piperazin-1-yl}-N-(4-fluorophenyl)-N-methylacetamide

IUPAC name

2-{4-[(6-ethoxy-2-oxo-2H-chromen-4-yl)methyl]piperazin-1-yl}-N-(4-fluorophenyl)-N-methylacetamide

SMILES

CCOc(cc1)cc(C(CN2CCN(CC(N(C)c(cc3)ccc3F)=O)CC2)=C2)c1OC2=O

InChI

InChI=1S/C25H28FN3O4/c1-3-32-21-8-9-23-22(15-21)18(14-25(31)33-23)16-28-10-12-29(13-11-28)17-24(30)27(2)20-6-4-19(26)5-7-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3

InChI Key

ZGLNVVWEMVDGCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09779986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.976

Distribution Coefficient, logD

1.969

Water Solubility, LogSw

-3.03

Polar Surface Area

50.156

Acid Dissociation Constant (pKa)

22.61

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

J079-0617 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J079-0617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J079-0617?
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What is the minimum amount of J079-0617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J079-0617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J079-0617
  • 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 J079-0617 available by request