S629-0045 Screening compound: 3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-(2,4-difluorophenyl)propanamide

S629-0045 Screening compound: 3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-(2,4-difluorophenyl)propanamide
S629-0045 Screening compound: 3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-(2,4-difluorophenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0045
3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-(2,4-difluorophenyl)propanamide

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

S629-0045

Molecular Formula

C20H20F2N2O3 (C20 H20 F2 N2 O3)

Compound Name

3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-(2,4-difluorophenyl)propanamide

IUPAC name

3-(4-acetyl-2345-tetrahydro-14-benzoxazepin-7-yl)-N-(24-difluorophenyl)propanamide

SMILES

CC(N1Cc(cc(CCC(Nc(ccc(F)c2)c2F)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C20H20F2N2O3/c1-13(25)24-8-9-27-19-6-2-14(10-15(19)12-24)3-7-20(26)23-18-5-4-16(21)11-17(18)22/h2,4-6,10-11H,3,7-9,12H2,1H3,(H,23,26)

InChI Key

SLFJWUWYBYDNBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31980697

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.693

Distribution Coefficient, logD

2.655

Water Solubility, LogSw

-3.07

Polar Surface Area

47.750

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

S629-0045 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0045?
Check Price and Availability of S629-0045, 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 S629-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0045
  • 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 S629-0045 available by request