S895-0002 Screening compound: 3-(methoxymethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]

S895-0002 Screening compound: 3-(methoxymethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]
S895-0002 Screening compound: 3-(methoxymethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine] alternative view

Chemical Structure Depiction of ChemDiv screening compound S895-0002
3-(methoxymethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]

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

S895-0002

Molecular Formula

C13H22N4O (C13 H22 N4 O)

Compound Name

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

IUPAC name

3-(methoxymethyl)-5689-tetrahydrospiro[[124]triazolo[43-a]azepine-74'-piperidine]

SMILES

COCc1nnc2n1CCC1(CCNCC1)CC2

InChI

InChI=1S/C13H22N4O/c1-18-10-12-16-15-11-2-3-13(6-9-17(11)12)4-7-14-8-5-13/h14H,2-10H2,1H3

InChI Key

MXUNLXYDCHOXHD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32200531

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

250.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

-0.798

Distribution Coefficient, logD

-2.905

Water Solubility, LogSw

0.23

Polar Surface Area

46.815

Acid Dissociation Constant (pKa)

20.01

Base Dissociation Constant (pKb)

9.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

84.61

S895-0002 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Fragment Library (4274 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
  • Fragments
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S895-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S895-0002?
Check Price and Availability of S895-0002, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S895-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S895-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S895-0002
  • 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 S895-0002 available by request