J101-0268 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)propanamide

J101-0268 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)propanamide
J101-0268 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J101-0268
3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)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

J101-0268

Molecular Formula

C21H22N6O3 (C21 H22 N6 O3)

Compound Name

3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)propanamide

IUPAC name

3-[(3R)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]-N-(3-{[124]triazolo[43-a]pyridin-3-yl}propyl)propanamide

SMILES

O=C(CC[C@H](C(Nc1c2cccc1)=O)NC2=O)NCCCc1nnc2n1cccc2

InChI

InChI=1S/C21H22N6O3/c28-19(22-12-5-9-18-26-25-17-8-3-4-13-27(17)18)11-10-16-21(30)23-15-7-2-1-6-14(15)20(29)24-16/h1-4,6-8,13,16H,5,9-12H2,(H,22,28)(H,23,30)(H,24,29)/t16-/m1/s1

InChI Key

XGUGZSUHYYKRDO-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.392

Distribution Coefficient, logD

0.382

Water Solubility, LogSw

-2.02

Polar Surface Area

97.850

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

2.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

J101-0268 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with J101-0268 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J101-0268?
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What is the minimum amount of J101-0268 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J101-0268
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J101-0268
  • 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 J101-0268 available by request