5643-0559 Screening compound: 3-[5-(adamantan-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl]benzoic acid

5643-0559 Screening compound: 3-[5-(adamantan-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl]benzoic acid
5643-0559 Screening compound: 3-[5-(adamantan-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5643-0559
3-[5-(adamantan-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl]benzoic acid

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

5643-0559

Molecular Formula

C25H23NO4 (C25 H23 NO4)

Compound Name

3-[5-(adamantan-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl]benzoic acid

IUPAC name

3-[5-(adamantan-1-yl)-13-dioxo-23-dihydro-1H-isoindol-2-yl]benzoic acid

SMILES

OC(c1cccc(N(C(c2c3cc(C4(CC(C5)C6)CC6CC5C4)cc2)=O)C3=O)c1)=O

InChI

InChI=1S/C25H23NO4/c27-22-20-5-4-18(25-11-14-6-15(12-25)8-16(7-14)13-25)10-21(20)23(28)26(22)19-3-1-2-17(9-19)24(29)30/h1-5,9-10,14-16H,6-8,11-13H2,(H,29,30)

InChI Key

CASYBDRWTNRQQJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03725678

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.066

Distribution Coefficient, logD

3.377

Water Solubility, LogSw

-5.85

Polar Surface Area

57.050

Acid Dissociation Constant (pKa)

4.71

Base Dissociation Constant (pKb)

-7.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

5643-0559 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5643-0559 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5643-0559?
Check Price and Availability of 5643-0559, 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 5643-0559 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5643-0559
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5643-0559
  • 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 5643-0559 available by request