S629-2768 Screening compound: 1-(morpholin-4-yl)-3-(4-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-1-one

S629-2768 Screening compound: 1-(morpholin-4-yl)-3-(4-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-1-one
S629-2768 Screening compound: 1-(morpholin-4-yl)-3-(4-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-2768
1-(morpholin-4-yl)-3-(4-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-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

S629-2768

Molecular Formula

C24H28N4O3S (C24 H28 N4 O3 S)

Compound Name

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

IUPAC name

1-(morpholin-4-yl)-3-(4-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-2345-tetrahydro-14-benzoxazepin-7-yl)propan-1-one

SMILES

O=C(CCc(cc1)cc2c1OCCN(Cc1c[nH]nc1-c1cccs1)C2)N1CCOCC1

InChI

InChI=1S/C24H28N4O3S/c29-23(28-8-10-30-11-9-28)6-4-18-3-5-21-19(14-18)16-27(7-12-31-21)17-20-15-25-26-24(20)22-2-1-13-32-22/h1-3,5,13-15H,4,6-12,16-17H2,(H,25,26)

InChI Key

JQCAUZNMVXMMAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.788

Distribution Coefficient, logD

0.067

Water Solubility, LogSw

-3.24

Polar Surface Area

61.153

Acid Dissociation Constant (pKa)

14.27

Base Dissociation Constant (pKb)

10.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.67

S629-2768 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)

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 S629-2768 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-2768?
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What is the minimum amount of S629-2768 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-2768
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-2768
  • 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 S629-2768 available by request