S896-0666 Screening compound: N-(1-{2-CYCLOPENTYL-5H,6H,8H,9H-OXEPINO[4,5-D]PYRIMIDIN-4-YL}PIPERIDIN-4-YL)ETHANE-1-SULFONAMIDE

S896-0666 Screening compound: N-(1-{2-CYCLOPENTYL-5H,6H,8H,9H-OXEPINO[4,5-D]PYRIMIDIN-4-YL}PIPERIDIN-4-YL)ETHANE-1-SULFONAMIDE
S896-0666 Screening compound: N-(1-{2-CYCLOPENTYL-5H,6H,8H,9H-OXEPINO[4,5-D]PYRIMIDIN-4-YL}PIPERIDIN-4-YL)ETHANE-1-SULFONAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0666
N-(1-{2-CYCLOPENTYL-5H,6H,8H,9H-OXEPINO[4,5-D]PYRIMIDIN-4-YL}PIPERIDIN-4-YL)ETHANE-1-SULFONAMIDE

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

S896-0666

Molecular Formula

C20H32N4O3S (C20 H32 N4 O3 S)

Compound Name

N-(1-{2-CYCLOPENTYL-5H,6H,8H,9H-OXEPINO[4,5-D]PYRIMIDIN-4-YL}PIPERIDIN-4-YL)ETHANE-1-SULFONAMIDE

IUPAC name

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

SMILES

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

InChI

InChI=1S/C20H32N4O3S/c1-2-28(25,26)23-16-7-11-24(12-8-16)20-17-9-13-27-14-10-18(17)21-19(22-20)15-5-3-4-6-15/h15-16,23H,2-14H2,1H3

InChI Key

YFFNBKDWHGGJIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32010374

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.396

Distribution Coefficient, logD

3.325

Water Solubility, LogSw

-3.58

Polar Surface Area

75.546

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

6.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

80.00

S896-0666 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)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S896-0666 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0666?
Check Price and Availability of S896-0666, 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 S896-0666 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0666
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0666
  • 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 S896-0666 available by request