1186-0452 Screening compound: 2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 4-methylbenzoate

1186-0452 Screening compound: 2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 4-methylbenzoate
1186-0452 Screening compound: 2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1186-0452
2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 4-methylbenzoate

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

1186-0452

Molecular Formula

C27H26N2O4 (C27 H26 N2 O4)

Compound Name

2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 4-methylbenzoate

IUPAC name

2-[24-dioxo-8-(piperidin-1-yl)-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl]ethyl 4-methylbenzoate

SMILES

Cc(cc1)ccc1C(OCCN(C(c(cccc12)c1c1ccc2N2CCCCC2)=O)C1=O)=O

InChI

InChI=1S/C27H26N2O4/c1-18-8-10-19(11-9-18)27(32)33-17-16-29-25(30)21-7-5-6-20-23(28-14-3-2-4-15-28)13-12-22(24(20)21)26(29)31/h5-13H,2-4,14-17H2,1H3

InChI Key

SQDBVBJECJQBTL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01838590

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

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.687

Distribution Coefficient, logD

5.687

Water Solubility, LogSw

-5.91

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

1186-0452 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 1186-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1186-0452?
Check Price and Availability of 1186-0452, 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 1186-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1186-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1186-0452
  • 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 1186-0452 available by request