J101-0090 Screening compound: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide

J101-0090 Screening compound: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide
J101-0090 Screening compound: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J101-0090
3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-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

J101-0090

Molecular Formula

C16H19N3O5S (C16 H19 N3 O5 S)

Compound Name

3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide

IUPAC name

n/a

SMILES

O=C(CCC(C(Nc1c2cccc1)=O)NC2=O)NC(CC1)CS1(=O)=O

InChI

InChI=1S/C16H19N3O5S/c20-14(17-10-7-8-25(23,24)9-10)6-5-13-16(22)18-12-4-2-1-3-11(12)15(21)19-13/h1-4,10,13H,5-9H2,(H,17,20)(H,18,22)(H,19,21)/t10?,13-/m0/s1

InChI Key

BKELTVWCRHJPKF-HQVZTVAUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.221

Distribution Coefficient, logD

-0.231

Water Solubility, LogSw

-2.07

Polar Surface Area

103.585

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

-2.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.80

J101-0090 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Arginase Targeted Library (2009 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Soluble Diversity Library (15920 compounds)

Anti-HIV1 Library (19540 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J101-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J101-0090?
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What is the minimum amount of J101-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J101-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J101-0090
  • 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 J101-0090 available by request