1189-2456 Screening compound: 3-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]propyl benzoate

1189-2456 Screening compound: 3-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]propyl benzoate
1189-2456 Screening compound: 3-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]propyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1189-2456
3-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]propyl benzoate

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

1189-2456

Molecular Formula

C27H26N2O4 (C27 H26 N2 O4)

Compound Name

3-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]propyl benzoate

IUPAC name

3-[24-dioxo-10-(piperidin-1-yl)-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl]propyl benzoate

SMILES

O=C(c1ccccc1)OCCCN(C(c(cccc12)c1c1ccc2N2CCCCC2)=O)C1=O

InChI

InChI=1S/C27H26N2O4/c30-25-21-12-7-11-20-23(28-15-5-2-6-16-28)14-13-22(24(20)21)26(31)29(25)17-8-18-33-27(32)19-9-3-1-4-10-19/h1,3-4,7,9-14H,2,5-6,8,15-18H2

InChI Key

BLKKQXOLGNBLJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00660630

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.522

Distribution Coefficient, logD

5.522

Water Solubility, LogSw

-6.23

Polar Surface Area

53.032

Acid Dissociation Constant (pKa)

26.73

Base Dissociation Constant (pKb)

2.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

1189-2456 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 1189-2456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1189-2456?
Check Price and Availability of 1189-2456, 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 1189-2456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1189-2456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1189-2456
  • 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 1189-2456 available by request