J039-0269 Screening compound: N-(2-hydroxy-5-methylphenyl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

J039-0269 Screening compound: N-(2-hydroxy-5-methylphenyl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
J039-0269 Screening compound: N-(2-hydroxy-5-methylphenyl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J039-0269
N-(2-hydroxy-5-methylphenyl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-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

J039-0269

Molecular Formula

C22H23N5O4S (C22 H23 N5 O4 S)

Compound Name

N-(2-hydroxy-5-methylphenyl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-(2-hydroxy-5-methylphenyl)-2-({4-methyl-5-[1-(3-oxo-34-dihydro-2H-14-benzoxazin-4-yl)ethyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

CC(c(n1C)nnc1SCC(Nc(cc(C)cc1)c1O)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C22H23N5O4S/c1-13-8-9-17(28)15(10-13)23-19(29)12-32-22-25-24-21(26(22)3)14(2)27-16-6-4-5-7-18(16)31-11-20(27)30/h4-10,14,28H,11-12H2,1-3H3,(H,23,29)/t14-/m0/s1

InChI Key

LGPSUZUQUYMSIJ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD27221668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.673

Distribution Coefficient, logD

1.673

Water Solubility, LogSw

-2.44

Polar Surface Area

87.493

Acid Dissociation Constant (pKa)

10.62

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

J039-0269 in Drug Discovery

Included in Screening Libraries

Hsp90-Targeted Library (11355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with J039-0269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J039-0269?
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What is the minimum amount of J039-0269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0269
  • 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 J039-0269 available by request