S896-0453 Screening compound: N~3~-{1-[2-(2-methoxyethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl]-4-piperidyl}-3-thiophenecarboxamide

S896-0453 Screening compound: N~3~-{1-[2-(2-methoxyethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl]-4-piperidyl}-3-thiophenecarboxamide
S896-0453 Screening compound: N~3~-{1-[2-(2-methoxyethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl]-4-piperidyl}-3-thiophenecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0453
N~3~-{1-[2-(2-methoxyethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl]-4-piperidyl}-3-thiophenecarboxamide

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

S896-0453

Molecular Formula

C21H28N4O3S (C21 H28 N4 O3 S)

Compound Name

N~3~-{1-[2-(2-methoxyethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl]-4-piperidyl}-3-thiophenecarboxamide

IUPAC name

N-{1-[2-(2-methoxyethyl)-5H6H8H9H-oxepino[45-d]pyrimidin-4-yl]piperidin-4-yl}thiophene-3-carboxamide

SMILES

COCCc1nc(CCOCC2)c2c(N(CC2)CCC2NC(c2cscc2)=O)n1

InChI

InChI=1S/C21H28N4O3S/c1-27-10-6-19-23-18-5-12-28-11-4-17(18)20(24-19)25-8-2-16(3-9-25)22-21(26)15-7-13-29-14-15/h7,13-14,16H,2-6,8-12H2,1H3,(H,22,26)

InChI Key

HSFOLOQFUNHJST-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.554

Distribution Coefficient, logD

2.551

Water Solubility, LogSw

-2.69

Polar Surface Area

66.154

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

5.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.14

S896-0453 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 S896-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0453?
Check Price and Availability of S896-0453, 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 S896-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0453
  • 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 S896-0453 available by request