S776-0978 Screening compound: 3-(1-{2-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]ethyl}-5-methyl-1H-imidazol-2-yl)pyridine

S776-0978 Screening compound: 3-(1-{2-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]ethyl}-5-methyl-1H-imidazol-2-yl)pyridine
S776-0978 Screening compound: 3-(1-{2-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]ethyl}-5-methyl-1H-imidazol-2-yl)pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S776-0978
3-(1-{2-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]ethyl}-5-methyl-1H-imidazol-2-yl)pyridine

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

S776-0978

Molecular Formula

C25H28N4O3 (C25 H28 N4 O3)

Compound Name

3-(1-{2-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]ethyl}-5-methyl-1H-imidazol-2-yl)pyridine

IUPAC name

3-(1-{2-[1-(23-dihydro-14-benzodioxine-2-carbonyl)piperidin-4-yl]ethyl}-5-methyl-1H-imidazol-2-yl)pyridine

SMILES

Cc1cnc(-c2cnccc2)n1CCC(CC1)CCN1C(C1Oc(cccc2)c2OC1)=O

InChI

InChI=1S/C25H28N4O3/c1-18-15-27-24(20-5-4-11-26-16-20)29(18)14-10-19-8-12-28(13-9-19)25(30)23-17-31-21-6-2-3-7-22(21)32-23/h2-7,11,15-16,19,23H,8-10,12-14,17H2,1H3/t23-/m0/s1

InChI Key

LNJRJLZHWMFZNM-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD32227263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.251

Distribution Coefficient, logD

2.792

Water Solubility, LogSw

-3.00

Polar Surface Area

52.733

Acid Dissociation Constant (pKa)

22.63

Base Dissociation Constant (pKb)

7.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S776-0978 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S776-0978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S776-0978?
Check Price and Availability of S776-0978, 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 S776-0978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S776-0978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S776-0978
  • 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 S776-0978 available by request