8601-0158 Screening compound: 2-{[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

8601-0158 Screening compound: 2-{[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione
8601-0158 Screening compound: 2-{[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8601-0158
2-{[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

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

8601-0158

Molecular Formula

C15H10BrN5O3S (C15 H10 BrN5 O3 S)

Compound Name

2-{[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

IUPAC name

2-{[1-(4-bromophenyl)-1H-1234-tetrazol-5-yl]methyl}-23-dihydro-1lambda62-benzothiazole-113-trione

SMILES

O=C(c1c2cccc1)N(Cc1nnnn1-c(cc1)ccc1Br)S2(=O)=O

InChI

InChI=1S/C15H10BrN5O3S/c16-10-5-7-11(8-6-10)21-14(17-18-19-21)9-20-15(22)12-3-1-2-4-13(12)25(20,23)24/h1-8H,9H2

InChI Key

BCDMEPAQBGDFOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08292205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.25

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.787

Distribution Coefficient, logD

1.787

Water Solubility, LogSw

-2.75

Polar Surface Area

85.500

Acid Dissociation Constant (pKa)

23.31

Base Dissociation Constant (pKb)

-3.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

8601-0158 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Agro:
  • Agro
  • Agro
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8601-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8601-0158?
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What is the minimum amount of 8601-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8601-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8601-0158
  • 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 8601-0158 available by request