J021-2136 Screening compound: 3-[3-({[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)propanamide

J021-2136 Screening compound: 3-[3-({[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)propanamide
J021-2136 Screening compound: 3-[3-({[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J021-2136
3-[3-({[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-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

J021-2136

Molecular Formula

C21H17N7O5S (C21 H17 N7 O5 S)

Compound Name

3-[3-({[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)propanamide

IUPAC name

3-[3-({[5-(furan-2-yl)-4H-124-triazol-3-yl]sulfanyl}methyl)-124-oxadiazol-5-yl]-N-(2-methyl-13-dioxo-23-dihydro-1H-isoindol-5-yl)propanamide

SMILES

CN(C(c(cc1)c2cc1NC(CCc1nc(CSc3nnc(-c4ccco4)[nH]3)no1)=O)=O)C2=O

InChI

InChI=1S/C21H17N7O5S/c1-28-19(30)12-5-4-11(9-13(12)20(28)31)22-16(29)6-7-17-23-15(27-33-17)10-34-21-24-18(25-26-21)14-3-2-8-32-14/h2-5,8-9H,6-7,10H2,1H3,(H,22,29)(H,24,25,26)

InChI Key

TUXJILALWXYNGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.48

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

1.592

Distribution Coefficient, logD

0.047

Water Solubility, LogSw

-2.57

Polar Surface Area

125.825

Acid Dissociation Constant (pKa)

6.70

Base Dissociation Constant (pKb)

3.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

J021-2136 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J021-2136 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J021-2136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J021-2136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J021-2136
  • 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 J021-2136 available by request