4456-3657 Screening compound: isopropyl 4,4,4-trifluoro-2-(1-hydroxy-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-2-naphthyl)-3-oxobutanoate

4456-3657 Screening compound: isopropyl 4,4,4-trifluoro-2-(1-hydroxy-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-2-naphthyl)-3-oxobutanoate
4456-3657 Screening compound: isopropyl 4,4,4-trifluoro-2-(1-hydroxy-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-2-naphthyl)-3-oxobutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4456-3657
isopropyl 4,4,4-trifluoro-2-(1-hydroxy-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-2-naphthyl)-3-oxobutanoate

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

4456-3657

Molecular Formula

C28H21F3N2O7S (C28 H21 F3 N2 O7 S)

Compound Name

isopropyl 4,4,4-trifluoro-2-(1-hydroxy-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-2-naphthyl)-3-oxobutanoate

IUPAC name

propan-2-yl 444-trifluoro-2-(1-hydroxy-4-{3-oxo-2-azatricyclo[6.3.1.0^{412}]dodeca-1(12)46810-pentaene-9-sulfonamido}naphthalen-2-yl)-3-oxobutanoate

SMILES

CC(C)OC(C(C(C(F)(F)F)=O)c(cc(c1ccccc11)NS(c(c2cccc3c22)ccc2NC3=O)(=O)=O)c1O)=O

InChI

InChI=1S/C28H21F3N2O7S/c1-13(2)40-27(37)23(25(35)28(29,30)31)18-12-20(14-6-3-4-7-15(14)24(18)34)33-41(38,39)21-11-10-19-22-16(21)8-5-9-17(22)26(36)32-19/h3-13,23,33-34H,1-2H3,(H,32,36)/t23-/m0/s1

InChI Key

CSUAHYLSKRZQCU-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03470752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

586.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.168

Distribution Coefficient, logD

4.958

Water Solubility, LogSw

-5.04

Polar Surface Area

114.541

Acid Dissociation Constant (pKa)

7.61

Base Dissociation Constant (pKb)

-5.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.90

4456-3657 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4456-3657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4456-3657?
Check Price and Availability of 4456-3657, 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 4456-3657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4456-3657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4456-3657
  • 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 4456-3657 available by request