J039-0017 Screening compound: methyl 4-[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)acetamido]benzoate

J039-0017 Screening compound: methyl 4-[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)acetamido]benzoate
J039-0017 Screening compound: methyl 4-[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)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J039-0017
methyl 4-[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)acetamido]benzoate

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

J039-0017

Molecular Formula

C23H23N5O5S (C23 H23 N5 O5 S)

Compound Name

methyl 4-[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)acetamido]benzoate

IUPAC name

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

SMILES

CC(c(n1C)nnc1SCC(Nc(cc1)ccc1C(OC)=O)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C23H23N5O5S/c1-14(28-17-6-4-5-7-18(17)33-12-20(28)30)21-25-26-23(27(21)2)34-13-19(29)24-16-10-8-15(9-11-16)22(31)32-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)/t14-/m0/s1

InChI Key

IKEWTKSPAJELFI-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD09476288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.123

Distribution Coefficient, logD

2.123

Water Solubility, LogSw

-2.72

Polar Surface Area

92.816

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

J039-0017 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with J039-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J039-0017?
Check Price and Availability of J039-0017, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J039-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0017
  • 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 J039-0017 available by request