8018-6627 Screening compound: 3-{[(2-bromophenyl)methyl]sulfanyl}-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4H-1,2,4-triazole

8018-6627 Screening compound: 3-{[(2-bromophenyl)methyl]sulfanyl}-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4H-1,2,4-triazole
8018-6627 Screening compound: 3-{[(2-bromophenyl)methyl]sulfanyl}-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6627
3-{[(2-bromophenyl)methyl]sulfanyl}-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4H-1,2,4-triazole

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

8018-6627

Molecular Formula

C23H18BrN3O2S (C23 H18 BrN3 O2 S)

Compound Name

3-{[(2-bromophenyl)methyl]sulfanyl}-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4H-1,2,4-triazole

IUPAC name

3-{[(2-bromophenyl)methyl]sulfanyl}-5-(23-dihydro-14-benzodioxin-2-yl)-4-phenyl-4H-124-triazole

SMILES

Brc1c(CSc2nnc(C3Oc(cccc4)c4OC3)n2-c2ccccc2)cccc1

InChI

InChI=1S/C23H18BrN3O2S/c24-18-11-5-4-8-16(18)15-30-23-26-25-22(27(23)17-9-2-1-3-10-17)21-14-28-19-12-6-7-13-20(19)29-21/h1-13,21H,14-15H2/t21-/m0/s1

InChI Key

BREFFWZYHXMUGU-NRFANRHFSA-N

MDL Number (MFCD)

MFCD08142268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.771

Distribution Coefficient, logD

5.771

Water Solubility, LogSw

-6.02

Polar Surface Area

40.150

Acid Dissociation Constant (pKa)

24.52

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.00

8018-6627 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8018-6627 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-6627?
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What is the minimum amount of 8018-6627 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6627
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6627
  • 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 8018-6627 available by request