E008-0052 Screening compound: ethyl 4-[2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamido]piperidine-1-carboxylate

E008-0052 Screening compound: ethyl 4-[2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamido]piperidine-1-carboxylate
E008-0052 Screening compound: ethyl 4-[2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamido]piperidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E008-0052
ethyl 4-[2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamido]piperidine-1-carboxylate

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

E008-0052

Molecular Formula

C24H29N5O3S (C24 H29 N5 O3 S)

Compound Name

ethyl 4-[2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamido]piperidine-1-carboxylate

IUPAC name

ethyl 4-[2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamido]piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(CSCc1c(-n2cccc2)n(-c2ccccc2)nc1)=O)=O

InChI

InChI=1S/C24H29N5O3S/c1-2-32-24(31)28-14-10-20(11-15-28)26-22(30)18-33-17-19-16-25-29(21-8-4-3-5-9-21)23(19)27-12-6-7-13-27/h3-9,12-13,16,20H,2,10-11,14-15,17-18H2,1H3,(H,26,30)

InChI Key

FBNUWWBNFSCLBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.996

Distribution Coefficient, logD

3.996

Water Solubility, LogSw

-3.77

Polar Surface Area

63.800

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

E008-0052 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

Eccentric PPI Library (11937 compounds)

Human GPCR Annotated Library (5539 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E008-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E008-0052?
Check Price and Availability of E008-0052, 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 E008-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E008-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E008-0052
  • 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 E008-0052 available by request