E008-0029 Screening compound: 1-(4-benzylpiperazin-1-yl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)ethan-1-one

E008-0029 Screening compound: 1-(4-benzylpiperazin-1-yl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)ethan-1-one
E008-0029 Screening compound: 1-(4-benzylpiperazin-1-yl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E008-0029
1-(4-benzylpiperazin-1-yl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)ethan-1-one

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

E008-0029

Molecular Formula

C27H29N5OS (C27 H29 N5 OS)

Compound Name

1-(4-benzylpiperazin-1-yl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)ethan-1-one

IUPAC name

1-(4-benzylpiperazin-1-yl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)ethan-1-one

SMILES

O=C(CSCc1c(-n2cccc2)n(-c2ccccc2)nc1)N1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C27H29N5OS/c33-26(30-17-15-29(16-18-30)20-23-9-3-1-4-10-23)22-34-21-24-19-28-32(25-11-5-2-6-12-25)27(24)31-13-7-8-14-31/h1-14,19H,15-18,20-22H2

InChI Key

ATJLMUPTUZFLBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836896

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.562

Distribution Coefficient, logD

4.552

Water Solubility, LogSw

-4.26

Polar Surface Area

36.756

Acid Dissociation Constant (pKa)

23.11

Base Dissociation Constant (pKb)

5.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

E008-0029 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS Targets (44014 compounds)

GPCR Targeted Library (31838 compounds)

SH2 Library (10483 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with E008-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E008-0029?
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What is the minimum amount of E008-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E008-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E008-0029
  • 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 E008-0029 available by request