S895-1069 Screening compound: N-(2-chlorophenyl)-3-(2-methoxyethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide

S895-1069 Screening compound: N-(2-chlorophenyl)-3-(2-methoxyethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
S895-1069 Screening compound: N-(2-chlorophenyl)-3-(2-methoxyethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S895-1069
N-(2-chlorophenyl)-3-(2-methoxyethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide

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

S895-1069

Molecular Formula

C21H28ClN5O2 (C21 H28 ClN5 O2)

Compound Name

N-(2-chlorophenyl)-3-(2-methoxyethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide

IUPAC name

N-(2-chlorophenyl)-3-(2-methoxyethyl)-5689-tetrahydrospiro[[124]triazolo[43-a]azepine-74'-piperidine]-1'-carboxamide

SMILES

COCCc1nnc2n1CCC(CC1)(CCN1C(Nc(cccc1)c1Cl)=O)CC2

InChI

InChI=1S/C21H28ClN5O2/c1-29-15-7-19-25-24-18-6-8-21(11-14-27(18)19)9-12-26(13-10-21)20(28)23-17-5-3-2-4-16(17)22/h2-5H,6-15H2,1H3,(H,23,28)

InChI Key

KBBHVSRWGFIFKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31957291

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.999

Distribution Coefficient, logD

1.999

Water Solubility, LogSw

-2.56

Polar Surface Area

59.353

Acid Dissociation Constant (pKa)

12.14

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.14

S895-1069 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)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 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
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S895-1069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S895-1069?
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What is the minimum amount of S895-1069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S895-1069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S895-1069
  • 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 S895-1069 available by request