S895-0756 Screening compound: 1-{3-ethyl-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl}-3-methylbutan-1-one

S895-0756 Screening compound: 1-{3-ethyl-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl}-3-methylbutan-1-one
S895-0756 Screening compound: 1-{3-ethyl-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl}-3-methylbutan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S895-0756
1-{3-ethyl-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl}-3-methylbutan-1-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

S895-0756

Molecular Formula

C18H30N4O (C18 H30 N4 O)

Compound Name

1-{3-ethyl-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidin]-1'-yl}-3-methylbutan-1-one

IUPAC name

1-{3-ethyl-5689-tetrahydrospiro[[124]triazolo[43-a]azepine-74'-piperidin]-1'-yl}-3-methylbutan-1-one

SMILES

CCc1nnc2n1CCC(CC1)(CCN1C(CC(C)C)=O)CC2

InChI

InChI=1S/C18H30N4O/c1-4-15-19-20-16-5-6-18(9-12-22(15)16)7-10-21(11-8-18)17(23)13-14(2)3/h14H,4-13H2,1-3H3

InChI Key

KCOAFYIBVIZDPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31957764

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.734

Distribution Coefficient, logD

1.728

Water Solubility, LogSw

-1.63

Polar Surface Area

42.631

Acid Dissociation Constant (pKa)

20.59

Base Dissociation Constant (pKb)

5.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

83.33

S895-0756 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 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

Therapeutical areas:
  • Nervous system
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S895-0756 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S895-0756?
Check Price and Availability of S895-0756, 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 S895-0756 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S895-0756
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S895-0756
  • 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 S895-0756 available by request