4552-0026 Screening compound: 2-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-4,5-dimethoxy-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide

4552-0026 Screening compound: 2-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-4,5-dimethoxy-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide
4552-0026 Screening compound: 2-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-4,5-dimethoxy-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-0026
2-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-4,5-dimethoxy-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide

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

4552-0026

Molecular Formula

C28H25N3O6S (C28 H25 N3 O6 S)

Compound Name

2-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-4,5-dimethoxy-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide

IUPAC name

2-(2-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaen-3-yl}ethyl)-45-dimethoxy-N-[(pyridin-3-yl)methyl]benzene-1-sulfonamide

SMILES

COc(c(OC)c1)cc(CCN(C(c2c3c4cccc3ccc2)=O)C4=O)c1S(NCc1cnccc1)(=O)=O

InChI

InChI=1S/C28H25N3O6S/c1-36-23-14-20(25(15-24(23)37-2)38(34,35)30-17-18-6-5-12-29-16-18)11-13-31-27(32)21-9-3-7-19-8-4-10-22(26(19)21)28(31)33/h3-10,12,14-16,30H,11,13,17H2,1-2H3

InChI Key

RZRNVYVOQXSYMW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03299792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.59

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.066

Distribution Coefficient, logD

3.065

Water Solubility, LogSw

-3.66

Polar Surface Area

95.369

Acid Dissociation Constant (pKa)

10.25

Base Dissociation Constant (pKb)

3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

4552-0026 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4552-0026 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-0026?
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What is the minimum amount of 4552-0026 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-0026
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-0026
  • 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 4552-0026 available by request