S896-0191 Screening compound: 4-(methoxymethyl)-1-[2-(4-methoxyphenyl)-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl]piperidine

S896-0191 Screening compound: 4-(methoxymethyl)-1-[2-(4-methoxyphenyl)-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl]piperidine
S896-0191 Screening compound: 4-(methoxymethyl)-1-[2-(4-methoxyphenyl)-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0191
4-(methoxymethyl)-1-[2-(4-methoxyphenyl)-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl]piperidine

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

S896-0191

Molecular Formula

C22H29N3O3 (C22 H29 N3 O3)

Compound Name

4-(methoxymethyl)-1-[2-(4-methoxyphenyl)-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl]piperidine

IUPAC name

4-(methoxymethyl)-1-[2-(4-methoxyphenyl)-5H6H8H9H-oxepino[45-d]pyrimidin-4-yl]piperidine

SMILES

COCC(CC1)CCN1c1nc(-c(cc2)ccc2OC)nc2c1CCOCC2

InChI

InChI=1S/C22H29N3O3/c1-26-15-16-7-11-25(12-8-16)22-19-9-13-28-14-10-20(19)23-21(24-22)17-3-5-18(27-2)6-4-17/h3-6,16H,7-15H2,1-2H3

InChI Key

MTZFSOKBNPXAGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31956882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.711

Distribution Coefficient, logD

4.705

Water Solubility, LogSw

-4.44

Polar Surface Area

47.552

Acid Dissociation Constant (pKa)

19.80

Base Dissociation Constant (pKb)

5.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.54

S896-0191 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
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 S896-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0191?
Check Price and Availability of S896-0191, 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 S896-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0191
  • 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 S896-0191 available by request