S841-0158 Screening compound: 1-{3-[7-(3-pyridylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}-1-ethanone

S841-0158 Screening compound: 1-{3-[7-(3-pyridylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}-1-ethanone
S841-0158 Screening compound: 1-{3-[7-(3-pyridylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S841-0158
1-{3-[7-(3-pyridylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}-1-ethanone

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

S841-0158

Molecular Formula

C18H22N6O2 (C18 H22 N6 O2)

Compound Name

1-{3-[7-(3-pyridylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}-1-ethanone

IUPAC name

1-{3-[7-(pyridine-3-carbonyl)-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-yl]pyrrolidin-1-yl}ethan-1-one

SMILES

CC(N(CC1)CC1c1nnc(CC2)n1CCN2C(c1cnccc1)=O)=O

InChI

InChI=1S/C18H22N6O2/c1-13(25)23-7-4-15(12-23)17-21-20-16-5-8-22(9-10-24(16)17)18(26)14-3-2-6-19-11-14/h2-3,6,11,15H,4-5,7-10,12H2,1H3/t15-/m0/s1

InChI Key

VMWPXEBTHBWXTH-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30458155

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.916

Distribution Coefficient, logD

-0.917

Water Solubility, LogSw

-0.25

Polar Surface Area

68.924

Acid Dissociation Constant (pKa)

20.91

Base Dissociation Constant (pKb)

6.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S841-0158 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S841-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S841-0158?
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What is the minimum amount of S841-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S841-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S841-0158
  • 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 S841-0158 available by request