C534-0714 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide

C534-0714 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide
C534-0714 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C534-0714
2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide

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

C534-0714

Molecular Formula

C26H33N3O5S (C26 H33 N3 O5 S)

Compound Name

2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide

IUPAC name

2-[6-(azepane-1-sulfonyl)-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide

SMILES

CCC(Cc1ccccc1)NC(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)=O

InChI

InChI=1S/C26H33N3O5S/c1-2-21(16-20-10-6-5-7-11-20)27-25(30)18-29-23-17-22(12-13-24(23)34-19-26(29)31)35(32,33)28-14-8-3-4-9-15-28/h5-7,10-13,17,21H,2-4,8-9,14-16,18-19H2,1H3,(H,27,30)/t21-/m0/s1

InChI Key

APAYWBNPEOHLKG-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14768554

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.084

Distribution Coefficient, logD

4.084

Water Solubility, LogSw

-4.13

Polar Surface Area

80.490

Acid Dissociation Constant (pKa)

14.99

Base Dissociation Constant (pKb)

3.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

C534-0714 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GABA Library (7115 compounds)

Human Receptors Annotated Library (5376 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with C534-0714 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C534-0714?
Check Price and Availability of C534-0714, 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 C534-0714 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C534-0714
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C534-0714
  • 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 C534-0714 available by request