S841-0087 Screening compound: 2-[3-(7-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-1-pyrrolidinyl]-1-ethanol

S841-0087 Screening compound: 2-[3-(7-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-1-pyrrolidinyl]-1-ethanol
S841-0087 Screening compound: 2-[3-(7-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-1-pyrrolidinyl]-1-ethanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S841-0087
2-[3-(7-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-1-pyrrolidinyl]-1-ethanol

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

S841-0087

Molecular Formula

C19H27N5O (C19 H27 N5 O)

Compound Name

2-[3-(7-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-1-pyrrolidinyl]-1-ethanol

IUPAC name

2-(3-{7-benzyl-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-yl}pyrrolidin-1-yl)ethan-1-ol

SMILES

OCCN(CC1)CC1c1nnc2n1CCN(Cc1ccccc1)CC2

InChI

InChI=1S/C19H27N5O/c25-13-12-23-8-6-17(15-23)19-21-20-18-7-9-22(10-11-24(18)19)14-16-4-2-1-3-5-16/h1-5,17,25H,6-15H2/t17-/m1/s1

InChI Key

JSWSYEJDSVCXRY-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD30465507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.792

Distribution Coefficient, logD

-1.586

Water Solubility, LogSw

-0.79

Polar Surface Area

49.741

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

9.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.90

S841-0087 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S841-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S841-0087?
Check Price and Availability of S841-0087, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S841-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S841-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S841-0087
  • 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 S841-0087 available by request