4552-0021 Screening compound: 2-[2-(1-azepanylsulfonyl)-4,5-dimethoxyphenethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione

4552-0021 Screening compound: 2-[2-(1-azepanylsulfonyl)-4,5-dimethoxyphenethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
4552-0021 Screening compound: 2-[2-(1-azepanylsulfonyl)-4,5-dimethoxyphenethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-0021
2-[2-(1-azepanylsulfonyl)-4,5-dimethoxyphenethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione

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

4552-0021

Molecular Formula

C28H30N2O6S (C28 H30 N2 O6 S)

Compound Name

2-[2-(1-azepanylsulfonyl)-4,5-dimethoxyphenethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione

IUPAC name

3-{2-[2-(azepane-1-sulfonyl)-45-dimethoxyphenyl]ethyl}-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaene-24-dione

SMILES

COc(c(OC)c1)cc(CCN(C(c2c3c4cccc3ccc2)=O)C4=O)c1S(N1CCCCCC1)(=O)=O

InChI

InChI=1S/C28H30N2O6S/c1-35-23-17-20(25(18-24(23)36-2)37(33,34)29-14-5-3-4-6-15-29)13-16-30-27(31)21-11-7-9-19-10-8-12-22(26(19)21)28(30)32/h7-12,17-18H,3-6,13-16H2,1-2H3

InChI Key

BNHSGPMNGFFGMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04423557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.211

Distribution Coefficient, logD

4.211

Water Solubility, LogSw

-4.53

Polar Surface Area

76.135

Acid Dissociation Constant (pKa)

24.44

Base Dissociation Constant (pKb)

-3.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

4552-0021 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4552-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-0021?
Check Price and Availability of 4552-0021, 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 4552-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-0021
  • 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 4552-0021 available by request