S787-0021 Screening compound: 3-(4-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}phenyl)propanamide

S787-0021 Screening compound: 3-(4-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}phenyl)propanamide
S787-0021 Screening compound: 3-(4-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}phenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S787-0021
3-(4-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}phenyl)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

S787-0021

Molecular Formula

C24H28N2O4 (C24 H28 N2 O4)

Compound Name

3-(4-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}phenyl)propanamide

IUPAC name

3-(4-{[1-(23-dihydro-14-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}phenyl)propanamide

SMILES

NC(CCc1ccc(CC(CC2)CCN2C(C2Oc(cccc3)c3OC2)=O)cc1)=O

InChI

InChI=1S/C24H28N2O4/c25-23(27)10-9-17-5-7-18(8-6-17)15-19-11-13-26(14-12-19)24(28)22-16-29-20-3-1-2-4-21(20)30-22/h1-8,19,22H,9-16H2,(H2,25,27)/t22-/m0/s1

InChI Key

UOFRXXPELMICDU-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD32228343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.312

Distribution Coefficient, logD

3.312

Water Solubility, LogSw

-3.55

Polar Surface Area

65.440

Acid Dissociation Constant (pKa)

14.95

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S787-0021 in Drug Discovery

Included in Screening Libraries

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

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S787-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S787-0021?
Check Price and Availability of S787-0021, 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 S787-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S787-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S787-0021
  • 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 S787-0021 available by request