S511-1772 Screening compound: N~9~-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(methylamino)-2-oxoethyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

S511-1772 Screening compound: N~9~-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(methylamino)-2-oxoethyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
S511-1772 Screening compound: N~9~-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(methylamino)-2-oxoethyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S511-1772
N~9~-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(methylamino)-2-oxoethyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

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

S511-1772

Molecular Formula

C21H29N3O5 (C21 H29 N3 O5)

Compound Name

N~9~-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(methylamino)-2-oxoethyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-4-[(methylcarbamoyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

SMILES

CNC(CC1CC(CC2)(CCN2C(Nc(cc2)cc3c2OCCO3)=O)OCC1)=O

InChI

InChI=1S/C21H29N3O5/c1-22-19(25)12-15-4-9-29-21(14-15)5-7-24(8-6-21)20(26)23-16-2-3-17-18(13-16)28-11-10-27-17/h2-3,13,15H,4-12,14H2,1H3,(H,22,25)(H,23,26)/t15-/m0/s1

InChI Key

QJMADERGNQOGDA-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD29014505

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.658

Distribution Coefficient, logD

0.658

Water Solubility, LogSw

-2.00

Polar Surface Area

72.754

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

0.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

S511-1772 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)

Soluble Diversity Library (15920 compounds)

Spiro Library (21655 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
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S511-1772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S511-1772?
Check Price and Availability of S511-1772, 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 S511-1772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S511-1772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S511-1772
  • 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 S511-1772 available by request