S637-0534 Screening compound: N-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

S637-0534 Screening compound: N-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
S637-0534 Screening compound: N-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-0534
N-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

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

S637-0534

Molecular Formula

C18H22N4O4S (C18 H22 N4 O4 S)

Compound Name

N-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

IUPAC name

N-{3-cyclopropyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}-23-dihydro-14-benzodioxine-6-sulfonamide

SMILES

O=S(c(cc1)cc2c1OCCO2)(NC1CCn2c(C3CC3)nnc2CC1)=O

InChI

InChI=1S/C18H22N4O4S/c23-27(24,14-4-5-15-16(11-14)26-10-9-25-15)21-13-3-6-17-19-20-18(12-1-2-12)22(17)8-7-13/h4-5,11-13,21H,1-3,6-10H2/t13-/m0/s1

InChI Key

HMWXGUUZSSSIQM-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD29017435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.231

Distribution Coefficient, logD

1.169

Water Solubility, LogSw

-2.46

Polar Surface Area

83.114

Acid Dissociation Constant (pKa)

11.34

Base Dissociation Constant (pKb)

6.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.60

S637-0534 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S637-0534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-0534?
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What is the minimum amount of S637-0534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-0534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-0534
  • 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 S637-0534 available by request