S555-1139 Screening compound: N-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

S555-1139 Screening compound: N-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
S555-1139 Screening compound: N-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-1139
N-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

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

S555-1139

Molecular Formula

C21H22N2O6 (C21 H22 N2 O6)

Compound Name

N-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

IUPAC name

N-[4-(23-dihydro-14-benzodioxine-2-carbonyl)-2345-tetrahydro-14-benzoxazepin-7-yl]-2-methoxyacetamide

SMILES

COCC(Nc(cc1)cc(C2)c1OCCN2C(C1Oc(cccc2)c2OC1)=O)=O

InChI

InChI=1S/C21H22N2O6/c1-26-13-20(24)22-15-6-7-16-14(10-15)11-23(8-9-27-16)21(25)19-12-28-17-4-2-3-5-18(17)29-19/h2-7,10,19H,8-9,11-13H2,1H3,(H,22,24)/t19-/m0/s1

InChI Key

PZRBYDCWVRSGDU-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31990316

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.097

Distribution Coefficient, logD

2.097

Water Solubility, LogSw

-3.00

Polar Surface Area

71.841

Acid Dissociation Constant (pKa)

12.37

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S555-1139 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with S555-1139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-1139?
Check Price and Availability of S555-1139, 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 S555-1139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-1139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-1139
  • 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 S555-1139 available by request