4497-0013 Screening compound: ethyl 4-{2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate

4497-0013 Screening compound: ethyl 4-{2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate
4497-0013 Screening compound: ethyl 4-{2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4497-0013
ethyl 4-{2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}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

4497-0013

Molecular Formula

C17H22N4O3S (C17 H22 N4 O3 S)

Compound Name

ethyl 4-{2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate

IUPAC name

ethyl 4-{2-[(5-butyl-4H-124-triazol-3-yl)sulfanyl]acetamido}benzoate

SMILES

CCCCc([nH]1)nnc1SCC(Nc(cc1)ccc1C(OCC)=O)=O

InChI

InChI=1S/C17H22N4O3S/c1-3-5-6-14-19-17(21-20-14)25-11-15(22)18-13-9-7-12(8-10-13)16(23)24-4-2/h7-10H,3-6,11H2,1-2H3,(H,18,22)(H,19,20,21)

InChI Key

JWLDAFJAYZCQKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02872933

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.187

Distribution Coefficient, logD

2.858

Water Solubility, LogSw

-3.31

Polar Surface Area

77.639

Acid Dissociation Constant (pKa)

8.30

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

4497-0013 in Drug Discovery

Included in Screening Libraries

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 4497-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4497-0013?
Check Price and Availability of 4497-0013, 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 4497-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4497-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4497-0013
  • 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 4497-0013 available by request