J101-0063 Screening compound: ethyl 2-{2-[3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamido]-1,3-thiazol-4-yl}acetate

J101-0063 Screening compound: ethyl 2-{2-[3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamido]-1,3-thiazol-4-yl}acetate
J101-0063 Screening compound: ethyl 2-{2-[3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamido]-1,3-thiazol-4-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound J101-0063
ethyl 2-{2-[3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamido]-1,3-thiazol-4-yl}acetate

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

J101-0063

Molecular Formula

C19H20N4O5S (C19 H20 N4 O5 S)

Compound Name

ethyl 2-{2-[3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamido]-1,3-thiazol-4-yl}acetate

IUPAC name

ethyl 2-(2-{3-[(3R)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]propanamido}-13-thiazol-4-yl)acetate

SMILES

CCOC(Cc1csc(NC(CC[C@H](C(Nc2c3cccc2)=O)NC3=O)=O)n1)=O

InChI

InChI=1S/C19H20N4O5S/c1-2-28-16(25)9-11-10-29-19(20-11)23-15(24)8-7-14-18(27)21-13-6-4-3-5-12(13)17(26)22-14/h3-6,10,14H,2,7-9H2,1H3,(H,21,27)(H,22,26)(H,20,23,24)/t14-/m1/s1

InChI Key

LTSCUEPOWQSRRK-CQSZACIVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.182

Distribution Coefficient, logD

2.172

Water Solubility, LogSw

-2.99

Polar Surface Area

104.800

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

J101-0063 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 J101-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J101-0063?
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What is the minimum amount of J101-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J101-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J101-0063
  • 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 J101-0063 available by request