E797-0869 Screening compound: 3-(4-acetyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)-3-(4-methoxyphenyl)propanoic acid

E797-0869 Screening compound: 3-(4-acetyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)-3-(4-methoxyphenyl)propanoic acid
E797-0869 Screening compound: 3-(4-acetyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)-3-(4-methoxyphenyl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound E797-0869
3-(4-acetyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)-3-(4-methoxyphenyl)propanoic acid

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

E797-0869

Molecular Formula

C21H24N2O7S (C21 H24 N2 O7 S)

Compound Name

3-(4-acetyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)-3-(4-methoxyphenyl)propanoic acid

IUPAC name

3-(4-acetyl-2-methyl-34-dihydro-2H-14-benzoxazine-6-sulfonamido)-3-(4-methoxyphenyl)propanoic acid

SMILES

CC(C1)Oc(ccc(S(NC(CC(O)=O)c(cc2)ccc2OC)(=O)=O)c2)c2N1C(C)=O

InChI

InChI=1S/C21H24N2O7S/c1-13-12-23(14(2)24)19-10-17(8-9-20(19)30-13)31(27,28)22-18(11-21(25)26)15-4-6-16(29-3)7-5-15/h4-10,13,18,22H,11-12H2,1-3H3,(H,25,26)

InChI Key

ZJHHICKHXXLJFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14920055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.224

Distribution Coefficient, logD

-0.577

Water Solubility, LogSw

-2.87

Polar Surface Area

100.869

Acid Dissociation Constant (pKa)

4.60

Base Dissociation Constant (pKb)

-2.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

E797-0869 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Integrin Receptors Targeted library (1715 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Immune system
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E797-0869 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E797-0869?
Check Price and Availability of E797-0869, 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 E797-0869 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E797-0869
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E797-0869
  • 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 E797-0869 available by request