S629-2731 Screening compound: 3-{4-[(4-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(morpholin-4-yl)propan-1-one

S629-2731 Screening compound: 3-{4-[(4-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(morpholin-4-yl)propan-1-one
S629-2731 Screening compound: 3-{4-[(4-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(morpholin-4-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-2731
3-{4-[(4-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(morpholin-4-yl)propan-1-one

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

S629-2731

Molecular Formula

C23H28N2O4 (C23 H28 N2 O4)

Compound Name

3-{4-[(4-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(morpholin-4-yl)propan-1-one

IUPAC name

3-{4-[(4-hydroxyphenyl)methyl]-2345-tetrahydro-14-benzoxazepin-7-yl}-1-(morpholin-4-yl)propan-1-one

SMILES

Oc1ccc(CN2Cc(cc(CCC(N3CCOCC3)=O)cc3)c3OCC2)cc1

InChI

InChI=1S/C23H28N2O4/c26-21-5-1-19(2-6-21)16-24-9-14-29-22-7-3-18(15-20(22)17-24)4-8-23(27)25-10-12-28-13-11-25/h1-3,5-7,15,26H,4,8-14,16-17H2

InChI Key

WNYIXFSGFKLPIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.49

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

2.088

Distribution Coefficient, logD

1.244

Water Solubility, LogSw

-2.40

Polar Surface Area

53.562

Acid Dissociation Constant (pKa)

9.96

Base Dissociation Constant (pKb)

8.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.48

S629-2731 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 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 S629-2731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-2731?
Check Price and Availability of S629-2731, 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 S629-2731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-2731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-2731
  • 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 S629-2731 available by request