J100-0249 Screening compound: 3-{2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

J100-0249 Screening compound: 3-{2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
J100-0249 Screening compound: 3-{2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound J100-0249
3-{2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

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

J100-0249

Molecular Formula

C23H24N6O3 (C23 H24 N6 O3)

Compound Name

3-{2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

IUPAC name

(3S)-3-{2-[4-(1-methyl-1H-13-benzodiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2345-tetrahydro-1H-14-benzodiazepine-25-dione

SMILES

Cn1c(N(CC2)CCN2C(CC(C(Nc2c3cccc2)=O)NC3=O)=O)nc2c1cccc2

InChI

InChI=1S/C23H24N6O3/c1-27-19-9-5-4-8-17(19)26-23(27)29-12-10-28(11-13-29)20(30)14-18-22(32)24-16-7-3-2-6-15(16)21(31)25-18/h2-9,18H,10-14H2,1H3,(H,24,32)(H,25,31)/t18-/m0/s1

InChI Key

AYDYJLAMFRZKFR-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.706

Distribution Coefficient, logD

1.420

Water Solubility, LogSw

-2.48

Polar Surface Area

81.154

Acid Dissociation Constant (pKa)

8.94

Base Dissociation Constant (pKb)

7.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

J100-0249 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

Chelators targeting matrix metalloproteinases library (8930 compounds)

Nucleic Acid Ligands (8311 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Anti-HIV1 Library (19540 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Cardiovascular
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • Proteases
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J100-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J100-0249?
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What is the minimum amount of J100-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J100-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J100-0249
  • 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 J100-0249 available by request