J005-0296 Screening compound: 1-(7-{[2-(5-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

J005-0296 Screening compound: 1-(7-{[2-(5-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
J005-0296 Screening compound: 1-(7-{[2-(5-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J005-0296
1-(7-{[2-(5-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-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

J005-0296

Molecular Formula

C21H26N2O4S2 (C21 H26 N2 O4 S2)

Compound Name

1-(7-{[2-(5-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

IUPAC name

1-(7-{[2-(5-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-34-dihydro-2H-14-benzoxazin-4-yl)ethan-1-one

SMILES

CC(N1c(ccc(S(N(CCCCC2)C2c2ccc(C)s2)(=O)=O)c2)c2OCC1)=O

InChI

InChI=1S/C21H26N2O4S2/c1-15-7-10-21(28-15)19-6-4-3-5-11-23(19)29(25,26)17-8-9-18-20(14-17)27-13-12-22(18)16(2)24/h7-10,14,19H,3-6,11-13H2,1-2H3/t19-/m0/s1

InChI Key

HEMMQMUTQMQMTB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD15077701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.995

Distribution Coefficient, logD

3.995

Water Solubility, LogSw

-4.08

Polar Surface Area

57.502

Acid Dissociation Constant (pKa)

23.05

Base Dissociation Constant (pKb)

-2.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

J005-0296 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J005-0296 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J005-0296?
Check Price and Availability of J005-0296, 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 J005-0296 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J005-0296
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J005-0296
  • 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 J005-0296 available by request