D432-0179 Screening compound: 2-({4-benzyl-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

D432-0179 Screening compound: 2-({4-benzyl-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
D432-0179 Screening compound: 2-({4-benzyl-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D432-0179
2-({4-benzyl-5-[(3-bromophenoxy)methyl]-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

D432-0179

Molecular Formula

C18H16BrN3O3S (C18 H16 BrN3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

OC(CSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1)=O

InChI

InChI=1S/C18H16BrN3O3S/c19-14-7-4-8-15(9-14)25-11-16-20-21-18(26-12-17(23)24)22(16)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,23,24)

InChI Key

ZVBGMIYCBIZKSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14828753

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.267

Distribution Coefficient, logD

-0.025

Water Solubility, LogSw

-3.36

Polar Surface Area

61.100

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

2.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D432-0179 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D432-0179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D432-0179?
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What is the minimum amount of D432-0179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D432-0179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D432-0179
  • 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 D432-0179 available by request