C534-0738 Screening compound: 6-(azepane-1-sulfonyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

C534-0738 Screening compound: 6-(azepane-1-sulfonyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
C534-0738 Screening compound: 6-(azepane-1-sulfonyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C534-0738
6-(azepane-1-sulfonyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-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

C534-0738

Molecular Formula

C22H31N3O5S (C22 H31 N3 O5 S)

Compound Name

6-(azepane-1-sulfonyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

6-(azepane-1-sulfonyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-34-dihydro-2H-14-benzoxazin-3-one

SMILES

CC(CCCC1)N1C(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)=O

InChI

InChI=1S/C22H31N3O5S/c1-17-8-4-7-13-24(17)21(26)15-25-19-14-18(9-10-20(19)30-16-22(25)27)31(28,29)23-11-5-2-3-6-12-23/h9-10,14,17H,2-8,11-13,15-16H2,1H3/t17-/m0/s1

InChI Key

OIFDXGFUEUAKCE-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14900884

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.342

Distribution Coefficient, logD

2.342

Water Solubility, LogSw

-2.84

Polar Surface Area

71.788

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

1.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.64

C534-0738 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C534-0738 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C534-0738?
Check Price and Availability of C534-0738, 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 C534-0738 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C534-0738
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C534-0738
  • 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 C534-0738 available by request