8017-6498 Screening compound: ethyl 4-(2,5-dioxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrrolidin-1-yl)benzoate

8017-6498 Screening compound: ethyl 4-(2,5-dioxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrrolidin-1-yl)benzoate
8017-6498 Screening compound: ethyl 4-(2,5-dioxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrrolidin-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6498
ethyl 4-(2,5-dioxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrrolidin-1-yl)benzoate

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

8017-6498

Molecular Formula

C24H28N4O4 (C24 H28 N4 O4)

Compound Name

ethyl 4-(2,5-dioxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrrolidin-1-yl)benzoate

IUPAC name

ethyl 4-(25-dioxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrrolidin-1-yl)benzoate

SMILES

CCOC(c(cc1)ccc1N(C(CC1N2CCN(CCc3ccncc3)CC2)=O)C1=O)=O

InChI

InChI=1S/C24H28N4O4/c1-2-32-24(31)19-3-5-20(6-4-19)28-22(29)17-21(23(28)30)27-15-13-26(14-16-27)12-9-18-7-10-25-11-8-18/h3-8,10-11,21H,2,9,12-17H2,1H3/t21-/m0/s1

InChI Key

FRZYLQAAEFSJLU-NRFANRHFSA-N

MDL Number (MFCD)

MFCD06617163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.039

Distribution Coefficient, logD

0.966

Water Solubility, LogSw

-1.54

Polar Surface Area

65.689

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

6.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.70

8017-6498 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8017-6498 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6498?
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What is the minimum amount of 8017-6498 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6498
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6498
  • 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 8017-6498 available by request