5591-0431 Screening compound: heptyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate

5591-0431 Screening compound: heptyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate
5591-0431 Screening compound: heptyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-0431
heptyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate

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

5591-0431

Molecular Formula

C28H28N2O6S (C28 H28 N2 O6 S)

Compound Name

heptyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate

IUPAC name

heptyl 2-methyl-5-{3-oxo-2-azatricyclo[6.3.1.0^{412}]dodeca-1(12)46810-pentaene-9-sulfonamido}-1-benzofuran-3-carboxylate

SMILES

CCCCCCCOC(c1c(C)oc(cc2)c1cc2NS(c(c1cccc2c11)ccc1NC2=O)(=O)=O)=O

InChI

InChI=1S/C28H28N2O6S/c1-3-4-5-6-7-15-35-28(32)25-17(2)36-23-13-11-18(16-21(23)25)30-37(33,34)24-14-12-22-26-19(24)9-8-10-20(26)27(31)29-22/h8-14,16,30H,3-7,15H2,1-2H3,(H,29,31)

InChI Key

KJUKTENZPXBOCV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03470921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.611

Distribution Coefficient, logD

6.503

Water Solubility, LogSw

-6.17

Polar Surface Area

94.855

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

-5.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

5591-0431 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5591-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-0431?
Check Price and Availability of 5591-0431, 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 5591-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-0431
  • 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 5591-0431 available by request