S636-5987 Screening compound: 2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

S636-5987 Screening compound: 2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
S636-5987 Screening compound: 2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S636-5987
2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

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

S636-5987

Molecular Formula

C21H22N4O5S (C21 H22 N4 O5 S)

Compound Name

2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

IUPAC name

2-benzyl-7-(23-dihydro-14-benzodioxine-6-sulfonyl)-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

O=C1N(CCN(CC2)S(c(cc3)cc4c3OCCO4)(=O)=O)C2=NN1Cc1ccccc1

InChI

InChI=1S/C21H22N4O5S/c26-21-24-11-10-23(9-8-20(24)22-25(21)15-16-4-2-1-3-5-16)31(27,28)17-6-7-18-19(14-17)30-13-12-29-18/h1-7,14H,8-13,15H2

InChI Key

IIHRQTXYLZEYMK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31962431

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.876

Distribution Coefficient, logD

1.876

Water Solubility, LogSw

-2.59

Polar Surface Area

80.858

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

S636-5987 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 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 S636-5987 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-5987?
Check Price and Availability of S636-5987, 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 S636-5987 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-5987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-5987
  • 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 S636-5987 available by request