S626-0615 Screening compound: 4-{[2-(2-methoxyethyl)-3-oxo-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl]carbonyl}benzonitrile

S626-0615 Screening compound: 4-{[2-(2-methoxyethyl)-3-oxo-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl]carbonyl}benzonitrile
S626-0615 Screening compound: 4-{[2-(2-methoxyethyl)-3-oxo-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl]carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S626-0615
4-{[2-(2-methoxyethyl)-3-oxo-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl]carbonyl}benzonitrile

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

S626-0615

Molecular Formula

C22H27N5O3 (C22 H27 N5 O3)

Compound Name

4-{[2-(2-methoxyethyl)-3-oxo-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl]carbonyl}benzonitrile

IUPAC name

4-{[2-(2-methoxyethyl)-3-oxo-235689-hexahydrospiro[[124]triazolo[43-a]azepine-74'-piperidin]-1'-yl]carbonyl}benzonitrile

SMILES

COCCN1N=C(CCC(CC2)(CCN2C(c(cc2)ccc2C#N)=O)CC2)N2C1=O

InChI

InChI=1S/C22H27N5O3/c1-30-15-14-27-21(29)26-13-10-22(7-6-19(26)24-27)8-11-25(12-9-22)20(28)18-4-2-17(16-23)3-5-18/h2-5H,6-15H2,1H3

InChI Key

LJIWOVHXJMNXEQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31982584

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.341

Distribution Coefficient, logD

1.341

Water Solubility, LogSw

-1.72

Polar Surface Area

75.541

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

-4.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.54

S626-0615 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Integrin Receptors Targeted library (1715 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Kinases
  • Others
  • Nuclear receptors
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S626-0615 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S626-0615?
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What is the minimum amount of S626-0615 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S626-0615
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S626-0615
  • 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 S626-0615 available by request