S626-0327 Screening compound: 2-(2-methoxyethyl)-1'-(5-methylthiophene-2-carbonyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-3-one

S626-0327 Screening compound: 2-(2-methoxyethyl)-1'-(5-methylthiophene-2-carbonyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-3-one
S626-0327 Screening compound: 2-(2-methoxyethyl)-1'-(5-methylthiophene-2-carbonyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S626-0327
2-(2-methoxyethyl)-1'-(5-methylthiophene-2-carbonyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-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

S626-0327

Molecular Formula

C20H28N4O3S (C20 H28 N4 O3 S)

Compound Name

2-(2-methoxyethyl)-1'-(5-methylthiophene-2-carbonyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-3-one

IUPAC name

2-(2-methoxyethyl)-1'-(5-methylthiophene-2-carbonyl)-235689-hexahydrospiro[[124]triazolo[43-a]azepine-74'-piperidin]-3-one

SMILES

Cc1ccc(C(N(CC2)CCC2(CCC2=NN3CCOC)CCN2C3=O)=O)s1

InChI

InChI=1S/C20H28N4O3S/c1-15-3-4-16(28-15)18(25)22-10-7-20(8-11-22)6-5-17-21-24(13-14-27-2)19(26)23(17)12-9-20/h3-4H,5-14H2,1-2H3

InChI Key

AACWINGYHIPFFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31962998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.459

Distribution Coefficient, logD

2.459

Water Solubility, LogSw

-2.40

Polar Surface Area

59.503

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

-4.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

65.00

S626-0327 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)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S626-0327 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S626-0327?
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What is the minimum amount of S626-0327 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S626-0327
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S626-0327
  • 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 S626-0327 available by request