J100-0159 Screening compound: 2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

J100-0159 Screening compound: 2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
J100-0159 Screening compound: 2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J100-0159
2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-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

J100-0159

Molecular Formula

C16H17N5O3S (C16 H17 N5 O3 S)

Compound Name

2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

IUPAC name

2-[(3S)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]-N-[5-(propan-2-yl)-134-thiadiazol-2-yl]acetamide

SMILES

CC(C)c1nnc(NC(CC(C(Nc2c3cccc2)=O)NC3=O)=O)s1

InChI

InChI=1S/C16H17N5O3S/c1-8(2)15-20-21-16(25-15)19-12(22)7-11-14(24)17-10-6-4-3-5-9(10)13(23)18-11/h3-6,8,11H,7H2,1-2H3,(H,17,24)(H,18,23)(H,19,21,22)/t11-/m0/s1

InChI Key

MZVFLNSIILZXNY-NSHDSACASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.41

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

1.821

Distribution Coefficient, logD

1.658

Water Solubility, LogSw

-2.71

Polar Surface Area

97.645

Acid Dissociation Constant (pKa)

7.74

Base Dissociation Constant (pKb)

-1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

J100-0159 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 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
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J100-0159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J100-0159?
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What is the minimum amount of J100-0159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J100-0159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J100-0159
  • 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 J100-0159 available by request