J098-0554 Screening compound: ethyl 2-(5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate

J098-0554 Screening compound: ethyl 2-(5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate
J098-0554 Screening compound: ethyl 2-(5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0554
ethyl 2-(5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate

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

J098-0554

Molecular Formula

C21H24N2O6S (C21 H24 N2 O6 S)

Compound Name

ethyl 2-(5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate

IUPAC name

ethyl 2-(5-methanesulfonyl-7-methyl-2345-tetrahydro-15-benzoxazepine-2-amido)benzoate

SMILES

CCOC(c(cccc1)c1NC(C(CC1)Oc(ccc(C)c2)c2N1S(C)(=O)=O)=O)=O

InChI

InChI=1S/C21H24N2O6S/c1-4-28-21(25)15-7-5-6-8-16(15)22-20(24)19-11-12-23(30(3,26)27)17-13-14(2)9-10-18(17)29-19/h5-10,13,19H,4,11-12H2,1-3H3,(H,22,24)/t19-/m1/s1

InChI Key

FEUDDXWTVOPGMP-LJQANCHMSA-N

MDL Number (MFCD)

MFCD27225276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.323

Distribution Coefficient, logD

3.273

Water Solubility, LogSw

-3.76

Polar Surface Area

81.700

Acid Dissociation Constant (pKa)

8.31

Base Dissociation Constant (pKb)

-1.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

J098-0554 in Drug Discovery

Included in Screening Libraries

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J098-0554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0554?
Check Price and Availability of J098-0554, 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 J098-0554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0554
  • 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 J098-0554 available by request