S895-1094 Screening compound: N-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide

S895-1094 Screening compound: N-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
S895-1094 Screening compound: N-[(3-fluorophenyl)methyl]-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 S895-1094
N-[(3-fluorophenyl)methyl]-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

S895-1094

Molecular Formula

C22H30FN5O2 (C22 H30 FN5 O2)

Compound Name

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

IUPAC name

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

SMILES

COCCc1nnc2n1CCC(CC1)(CCN1C(NCc1cccc(F)c1)=O)CC2

InChI

InChI=1S/C22H30FN5O2/c1-30-14-6-20-26-25-19-5-7-22(10-13-28(19)20)8-11-27(12-9-22)21(29)24-16-17-3-2-4-18(23)15-17/h2-4,15H,5-14,16H2,1H3,(H,24,29)

InChI Key

AQQVGCYIBGYFTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31957686

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.344

Distribution Coefficient, logD

1.344

Water Solubility, LogSw

-1.84

Polar Surface Area

61.373

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

59.09

S895-1094 in Drug Discovery

Included in Screening Libraries

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 S895-1094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S895-1094?
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What is the minimum amount of S895-1094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S895-1094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S895-1094
  • 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 S895-1094 available by request