S896-0668 Screening compound: 1-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)-3-ethylurea

S896-0668 Screening compound: 1-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)-3-ethylurea
S896-0668 Screening compound: 1-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)-3-ethylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0668
1-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)-3-ethylurea

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

S896-0668

Molecular Formula

C21H33N5O2 (C21 H33 N5 O2)

Compound Name

1-(1-{2-cyclopentyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}piperidin-4-yl)-3-ethylurea

IUPAC name

1-(1-{2-cyclopentyl-5H6H8H9H-oxepino[45-d]pyrimidin-4-yl}piperidin-4-yl)-3-ethylurea

SMILES

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

InChI

InChI=1S/C21H33N5O2/c1-2-22-21(27)23-16-7-11-26(12-8-16)20-17-9-13-28-14-10-18(17)24-19(25-20)15-5-3-4-6-15/h15-16H,2-14H2,1H3,(H2,22,23,27)

InChI Key

CWHKRPCALMAZQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31956807

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.289

Distribution Coefficient, logD

3.218

Water Solubility, LogSw

-3.39

Polar Surface Area

66.520

Acid Dissociation Constant (pKa)

16.86

Base Dissociation Constant (pKb)

6.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

76.19

S896-0668 in Drug Discovery

Included in Screening Libraries

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 S896-0668 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0668?
Check Price and Availability of S896-0668, 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 S896-0668 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0668
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0668
  • 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 S896-0668 available by request