D178-0176 Screening compound: 2-({5-[(4-bromophenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

D178-0176 Screening compound: 2-({5-[(4-bromophenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
D178-0176 Screening compound: 2-({5-[(4-bromophenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D178-0176
2-({5-[(4-bromophenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

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

D178-0176

Molecular Formula

C17H14BrN3O3S (C17 H14 BrN3 O3 S)

Compound Name

2-({5-[(4-bromophenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

IUPAC name

2-({5-[(4-bromophenoxy)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)acetic acid

SMILES

OC(CSc1nnc(COc(cc2)ccc2Br)n1-c1ccccc1)=O

InChI

InChI=1S/C17H14BrN3O3S/c18-12-6-8-14(9-7-12)24-10-15-19-20-17(25-11-16(22)23)21(15)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,23)

InChI Key

SACIEJGYEJKDBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02228593

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.008

Distribution Coefficient, logD

-0.285

Water Solubility, LogSw

-3.23

Polar Surface Area

61.843

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

D178-0176 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D178-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D178-0176?
Check Price and Availability of D178-0176, 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 D178-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D178-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D178-0176
  • 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 D178-0176 available by request