E848-0996 Screening compound: 2-[5-(azepane-1-sulfonyl)-1H-indol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

E848-0996 Screening compound: 2-[5-(azepane-1-sulfonyl)-1H-indol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
E848-0996 Screening compound: 2-[5-(azepane-1-sulfonyl)-1H-indol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E848-0996
2-[5-(azepane-1-sulfonyl)-1H-indol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]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

E848-0996

Molecular Formula

C25H31N3O5S (C25 H31 N3 O5 S)

Compound Name

2-[5-(azepane-1-sulfonyl)-1H-indol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

IUPAC name

2-[5-(azepane-1-sulfonyl)-1H-indol-1-yl]-N-[(34-dimethoxyphenyl)methyl]acetamide

SMILES

COc(ccc(CNC(Cn(cc1)c(cc2)c1cc2S(N1CCCCCC1)(=O)=O)=O)c1)c1OC

InChI

InChI=1S/C25H31N3O5S/c1-32-23-10-7-19(15-24(23)33-2)17-26-25(29)18-27-14-11-20-16-21(8-9-22(20)27)34(30,31)28-12-5-3-4-6-13-28/h7-11,14-16H,3-6,12-13,17-18H2,1-2H3,(H,26,29)

InChI Key

QVDFVRUJMWXLNI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14921244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.322

Distribution Coefficient, logD

3.322

Water Solubility, LogSw

-3.71

Polar Surface Area

73.852

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

0.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

E848-0996 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Proteases Annotated Library (2868 compounds)

Regenerative Medicine Focused Library (23016 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with E848-0996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E848-0996?
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What is the minimum amount of E848-0996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E848-0996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E848-0996
  • 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 E848-0996 available by request