J039-0149 Screening compound: 4-[1-(5-{[2-(5-bromo-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

J039-0149 Screening compound: 4-[1-(5-{[2-(5-bromo-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
J039-0149 Screening compound: 4-[1-(5-{[2-(5-bromo-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J039-0149
4-[1-(5-{[2-(5-bromo-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

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

J039-0149

Molecular Formula

C23H22BrN5O3S (C23 H22 BrN5 O3 S)

Compound Name

4-[1-(5-{[2-(5-bromo-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

4-[1-(5-{[2-(5-bromo-23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-124-triazol-3-yl)ethyl]-34-dihydro-2H-14-benzoxazin-3-one

SMILES

CC(c(n1C)nnc1SCC(N(CC1)c(cc2)c1cc2Br)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C23H22BrN5O3S/c1-14(29-18-5-3-4-6-19(18)32-12-20(29)30)22-25-26-23(27(22)2)33-13-21(31)28-10-9-15-11-16(24)7-8-17(15)28/h3-8,11,14H,9-10,12-13H2,1-2H3/t14-/m0/s1

InChI Key

RPPNRVMEQLEZSQ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD09476344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.855

Distribution Coefficient, logD

2.855

Water Solubility, LogSw

-3.32

Polar Surface Area

63.916

Acid Dissociation Constant (pKa)

18.39

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

J039-0149 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J039-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J039-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0149
  • 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 J039-0149 available by request