S555-1513 Screening compound: N-{4-[2-(pyridin-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide

S555-1513 Screening compound: N-{4-[2-(pyridin-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide
S555-1513 Screening compound: N-{4-[2-(pyridin-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-1513
N-{4-[2-(pyridin-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide

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

S555-1513

Molecular Formula

C20H21N3O3 (C20 H21 N3 O3)

Compound Name

N-{4-[2-(pyridin-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide

IUPAC name

N-{4-[2-(pyridin-3-yl)acetyl]-2345-tetrahydro-14-benzoxazepin-7-yl}cyclopropanecarboxamide

SMILES

O=C(Cc1cnccc1)N1Cc(cc(cc2)NC(C3CC3)=O)c2OCC1

InChI

InChI=1S/C20H21N3O3/c24-19(10-14-2-1-7-21-12-14)23-8-9-26-18-6-5-17(11-16(18)13-23)22-20(25)15-3-4-15/h1-2,5-7,11-12,15H,3-4,8-10,13H2,(H,22,25)

InChI Key

KLRJSEBRUDNVKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31961507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.882

Distribution Coefficient, logD

1.874

Water Solubility, LogSw

-2.21

Polar Surface Area

57.436

Acid Dissociation Constant (pKa)

12.31

Base Dissociation Constant (pKb)

5.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

S555-1513 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S555-1513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-1513?
Check Price and Availability of S555-1513, 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 S555-1513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-1513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-1513
  • 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 S555-1513 available by request