J100-0198 Screening compound: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-[4-(3-pyridyl)-1,3-thiazol-2-yl]acetamide

J100-0198 Screening compound: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-[4-(3-pyridyl)-1,3-thiazol-2-yl]acetamide
J100-0198 Screening compound: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-[4-(3-pyridyl)-1,3-thiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J100-0198
2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-[4-(3-pyridyl)-1,3-thiazol-2-yl]acetamide

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

J100-0198

Molecular Formula

C19H15N5O3S (C19 H15 N5 O3 S)

Compound Name

2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-[4-(3-pyridyl)-1,3-thiazol-2-yl]acetamide

IUPAC name

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

SMILES

O=C(C[C@H](C(Nc1c2cccc1)=O)NC2=O)Nc1nc(-c2cnccc2)cs1

InChI

InChI=1S/C19H15N5O3S/c25-16(24-19-23-15(10-28-19)11-4-3-7-20-9-11)8-14-18(27)21-13-6-2-1-5-12(13)17(26)22-14/h1-7,9-10,14H,8H2,(H,21,27)(H,22,26)(H,23,24,25)/t14-/m1/s1

InChI Key

GGQCCASSGASASS-CQSZACIVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.881

Distribution Coefficient, logD

1.846

Water Solubility, LogSw

-2.51

Polar Surface Area

93.393

Acid Dissociation Constant (pKa)

8.94

Base Dissociation Constant (pKb)

6.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.53

J100-0198 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J100-0198 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J100-0198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J100-0198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J100-0198
  • 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 J100-0198 available by request