J041-0005 Screening compound: N-(2-bromophenyl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide

J041-0005 Screening compound: N-(2-bromophenyl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide
J041-0005 Screening compound: N-(2-bromophenyl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J041-0005
N-(2-bromophenyl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide

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

J041-0005

Molecular Formula

C20H18BrN5O3S (C20 H18 BrN5 O3 S)

Compound Name

N-(2-bromophenyl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide

IUPAC name

N-(2-bromophenyl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-45-dihydro-124-triazin-3-yl]sulfanyl}acetamide

SMILES

CC(Nc(c(C)ccc1)c1C(C(N1)=O)=NN=C1SCC(Nc(cccc1)c1Br)=O)=O

InChI

InChI=1S/C20H18BrN5O3S/c1-11-6-5-7-13(17(11)22-12(2)27)18-19(29)24-20(26-25-18)30-10-16(28)23-15-9-4-3-8-14(15)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28)(H,24,26,29)

InChI Key

JDOUVWRIFPWLPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221673

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.106

Distribution Coefficient, logD

2.072

Water Solubility, LogSw

-2.80

Polar Surface Area

89.114

Acid Dissociation Constant (pKa)

8.49

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

J041-0005 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with J041-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J041-0005?
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What is the minimum amount of J041-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J041-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J041-0005
  • 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 J041-0005 available by request