E008-0091 Screening compound: N-(2,4-difluorophenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide

E008-0091 Screening compound: N-(2,4-difluorophenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide
E008-0091 Screening compound: N-(2,4-difluorophenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E008-0091
N-(2,4-difluorophenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide

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

E008-0091

Molecular Formula

C22H18F2N4OS (C22 H18 F2 N4 OS)

Compound Name

N-(2,4-difluorophenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide

IUPAC name

N-(24-difluorophenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide

SMILES

O=C(CSCc1c(-n2cccc2)n(-c2ccccc2)nc1)Nc(ccc(F)c1)c1F

InChI

InChI=1S/C22H18F2N4OS/c23-17-8-9-20(19(24)12-17)26-21(29)15-30-14-16-13-25-28(18-6-2-1-3-7-18)22(16)27-10-4-5-11-27/h1-13H,14-15H2,(H,26,29)

InChI Key

DCELEFSRNUGWRC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836916

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.963

Distribution Coefficient, logD

4.891

Water Solubility, LogSw

-4.75

Polar Surface Area

39.275

Acid Dissociation Constant (pKa)

8.14

Base Dissociation Constant (pKb)

-0.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

E008-0091 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

SH2 Library (10483 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with E008-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E008-0091?
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What is the minimum amount of E008-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E008-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E008-0091
  • 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 E008-0091 available by request