J101-0199 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]propanamide

J101-0199 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]propanamide
J101-0199 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J101-0199
3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-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

J101-0199

Molecular Formula

C20H17N5O3S (C20 H17 N5 O3 S)

Compound Name

3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]propanamide

IUPAC name

3-[(3R)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]-N-[4-(pyridin-4-yl)-13-thiazol-2-yl]propanamide

SMILES

O=C(CC[C@H](C(Nc1c2cccc1)=O)NC2=O)Nc1nc(-c2ccncc2)cs1

InChI

InChI=1S/C20H17N5O3S/c26-17(25-20-24-16(11-29-20)12-7-9-21-10-8-12)6-5-15-19(28)22-14-4-2-1-3-13(14)18(27)23-15/h1-4,7-11,15H,5-6H2,(H,22,28)(H,23,27)(H,24,25,26)/t15-/m1/s1

InChI Key

SITLUSIAPZBQQY-OAHLLOKOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.646

Distribution Coefficient, logD

2.635

Water Solubility, LogSw

-3.30

Polar Surface Area

93.303

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

4.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

J101-0199 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with J101-0199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J101-0199?
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What is the minimum amount of J101-0199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J101-0199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J101-0199
  • 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 J101-0199 available by request