4456-0640 Screening compound: butyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate

4456-0640 Screening compound: butyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate
4456-0640 Screening compound: butyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4456-0640
butyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}naphtho[1,2-b]furan-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

4456-0640

Molecular Formula

C29H24N2O6S (C29 H24 N2 O6 S)

Compound Name

butyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate

IUPAC name

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

SMILES

CCCCOC(c1c(C)oc(c2ccccc22)c1cc2NS(c(c1cccc2c11)ccc1NC2=O)(=O)=O)=O

InChI

InChI=1S/C29H24N2O6S/c1-3-4-14-36-29(33)25-16(2)37-27-18-9-6-5-8-17(18)23(15-21(25)27)31-38(34,35)24-13-12-22-26-19(24)10-7-11-20(26)28(32)30-22/h5-13,15,31H,3-4,14H2,1-2H3,(H,30,32)

InChI Key

RBJLOOFXLBNLCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03470684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.930

Distribution Coefficient, logD

5.902

Water Solubility, LogSw

-5.92

Polar Surface Area

94.119

Acid Dissociation Constant (pKa)

8.58

Base Dissociation Constant (pKb)

-5.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.20

4456-0640 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

PLpro Library (6343 compounds)

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4456-0640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4456-0640?
Check Price and Availability of 4456-0640, 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 4456-0640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4456-0640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4456-0640
  • 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 4456-0640 available by request