C799-0495 Screening compound: N-[(4-ethoxyphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide

C799-0495 Screening compound: N-[(4-ethoxyphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide
C799-0495 Screening compound: N-[(4-ethoxyphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0495
N-[(4-ethoxyphenyl)methyl]-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

C799-0495

Molecular Formula

C25H26N4O2S (C25 H26 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc1ccc(CNC(CSCc2c(-n3cccc3)n(-c3ccccc3)nc2)=O)cc1

InChI

InChI=1S/C25H26N4O2S/c1-2-31-23-12-10-20(11-13-23)16-26-24(30)19-32-18-21-17-27-29(22-8-4-3-5-9-22)25(21)28-14-6-7-15-28/h3-15,17H,2,16,18-19H2,1H3,(H,26,30)

InChI Key

PURNTYIWCQOYPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799548

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.097

Distribution Coefficient, logD

5.097

Water Solubility, LogSw

-4.66

Polar Surface Area

48.419

Acid Dissociation Constant (pKa)

13.32

Base Dissociation Constant (pKb)

-0.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C799-0495 in Drug Discovery

Included in Screening Libraries

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

SH2 Library (10483 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 C799-0495 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0495?
Check Price and Availability of C799-0495, 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 C799-0495 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0495
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0495
  • 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 C799-0495 available by request