8005-9463 Screening compound: 4-({2-[3-(1-ethynyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}sulfonyl)benzoic acid

8005-9463 Screening compound: 4-({2-[3-(1-ethynyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}sulfonyl)benzoic acid
8005-9463 Screening compound: 4-({2-[3-(1-ethynyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}sulfonyl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-9463
4-({2-[3-(1-ethynyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}sulfonyl)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

8005-9463

Molecular Formula

C23H13NO6S (C23 H13 NO6 S)

Compound Name

4-({2-[3-(1-ethynyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}sulfonyl)benzoic acid

IUPAC name

4-{[2-(3-ethynylphenyl)-13-dioxo-23-dihydro-1H-isoindol-5-yl]sulfonyl}benzoic acid

SMILES

C#Cc1cccc(N(C(c(cc2)c3cc2S(c(cc2)ccc2C(O)=O)(=O)=O)=O)C3=O)c1

InChI

InChI=1S/C23H13NO6S/c1-2-14-4-3-5-16(12-14)24-21(25)19-11-10-18(13-20(19)22(24)26)31(29,30)17-8-6-15(7-9-17)23(27)28/h1,3-13H,(H,27,28)

InChI Key

BAAAQQZQEKRQBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00325603

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.873

Distribution Coefficient, logD

0.815

Water Solubility, LogSw

-4.05

Polar Surface Area

86.789

Acid Dissociation Constant (pKa)

4.34

Base Dissociation Constant (pKb)

-9.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8005-9463 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8005-9463 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-9463?
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What is the minimum amount of 8005-9463 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-9463
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-9463
  • 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 8005-9463 available by request