S896-0659 Screening compound: N-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)propanamide

S896-0659 Screening compound: N-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)propanamide
S896-0659 Screening compound: N-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0659
N-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)propanamide

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

S896-0659

Molecular Formula

C21H32N4O2 (C21 H32 N4 O2)

Compound Name

N-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)propanamide

IUPAC name

N-(1-{2-cyclopentyl-5H6H8H9H-oxepino[45-d]pyrimidin-4-yl}piperidin-4-yl)propanamide

SMILES

CCC(NC(CC1)CCN1c1nc(C2CCCC2)nc2c1CCOCC2)=O

InChI

InChI=1S/C21H32N4O2/c1-2-19(26)22-16-7-11-25(12-8-16)21-17-9-13-27-14-10-18(17)23-20(24-21)15-5-3-4-6-15/h15-16H,2-14H2,1H3,(H,22,26)

InChI Key

KOGWZBAFSPYRNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31956803

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.401

Distribution Coefficient, logD

3.330

Water Solubility, LogSw

-3.47

Polar Surface Area

56.147

Acid Dissociation Constant (pKa)

16.05

Base Dissociation Constant (pKb)

6.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

76.19

S896-0659 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S896-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0659?
Check Price and Availability of S896-0659, 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 S896-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0659
  • 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 S896-0659 available by request