S629-2613 Screening compound: 4-{7-[3-(morpholin-4-yl)-3-oxopropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}benzonitrile

S629-2613 Screening compound: 4-{7-[3-(morpholin-4-yl)-3-oxopropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}benzonitrile
S629-2613 Screening compound: 4-{7-[3-(morpholin-4-yl)-3-oxopropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-2613
4-{7-[3-(morpholin-4-yl)-3-oxopropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}benzonitrile

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

S629-2613

Molecular Formula

C24H25N3O4 (C24 H25 N3 O4)

Compound Name

4-{7-[3-(morpholin-4-yl)-3-oxopropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}benzonitrile

IUPAC name

4-{7-[3-(morpholin-4-yl)-3-oxopropyl]-2345-tetrahydro-14-benzoxazepine-4-carbonyl}benzonitrile

SMILES

N#Cc(cc1)ccc1C(N1Cc(cc(CCC(N2CCOCC2)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C24H25N3O4/c25-16-19-1-5-20(6-2-19)24(29)27-11-14-31-22-7-3-18(15-21(22)17-27)4-8-23(28)26-9-12-30-13-10-26/h1-3,5-7,15H,4,8-14,17H2

InChI Key

PAGYNIJGKCJXGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.822

Distribution Coefficient, logD

1.822

Water Solubility, LogSw

-2.24

Polar Surface Area

65.917

Acid Dissociation Constant (pKa)

23.24

Base Dissociation Constant (pKb)

-1.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

S629-2613 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)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S629-2613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-2613?
Check Price and Availability of S629-2613, 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 S629-2613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-2613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-2613
  • 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 S629-2613 available by request