J021-2689 Screening compound: N-(3-bromophenyl)-3-[3-({[5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]propanamide

J021-2689 Screening compound: N-(3-bromophenyl)-3-[3-({[5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]propanamide
J021-2689 Screening compound: N-(3-bromophenyl)-3-[3-({[5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J021-2689
N-(3-bromophenyl)-3-[3-({[5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]propanamide

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

J021-2689

Molecular Formula

C21H19BrN6O2S (C21 H19 BrN6 O2 S)

Compound Name

N-(3-bromophenyl)-3-[3-({[5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]propanamide

IUPAC name

N-(3-bromophenyl)-3-[3-({[5-(2-methylphenyl)-4H-124-triazol-3-yl]sulfanyl}methyl)-124-oxadiazol-5-yl]propanamide

SMILES

Cc(cccc1)c1-c([nH]1)nnc1SCc1noc(CCC(Nc2cccc(Br)c2)=O)n1

InChI

InChI=1S/C21H19BrN6O2S/c1-13-5-2-3-8-16(13)20-25-21(27-26-20)31-12-17-24-19(30-28-17)10-9-18(29)23-15-7-4-6-14(22)11-15/h2-8,11H,9-10,12H2,1H3,(H,23,29)(H,25,26,27)

InChI Key

WHCRIQXBZYJZTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27218698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.959

Distribution Coefficient, logD

2.417

Water Solubility, LogSw

-4.03

Polar Surface Area

87.957

Acid Dissociation Constant (pKa)

4.85

Base Dissociation Constant (pKb)

4.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

J021-2689 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with J021-2689 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J021-2689?
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What is the minimum amount of J021-2689 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J021-2689
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J021-2689
  • 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 J021-2689 available by request