K831-0160 Screening compound: 2-{[2-(2-methyl-5-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

K831-0160 Screening compound: 2-{[2-(2-methyl-5-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
K831-0160 Screening compound: 2-{[2-(2-methyl-5-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K831-0160
2-{[2-(2-methyl-5-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-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

K831-0160

Molecular Formula

C25H21N3O6S (C25 H21 N3 O6 S)

Compound Name

2-{[2-(2-methyl-5-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

IUPAC name

2-{[2-(2-methyl-5-nitrobenzenesulfonyl)-1234-tetrahydroisoquinolin-1-yl]methyl}-23-dihydro-1H-isoindole-13-dione

SMILES

Cc(ccc([N+]([O-])=O)c1)c1S(N(CC1)C(CN(C(c2c3cccc2)=O)C3=O)c2c1cccc2)(=O)=O

InChI

InChI=1S/C25H21N3O6S/c1-16-10-11-18(28(31)32)14-23(16)35(33,34)27-13-12-17-6-2-3-7-19(17)22(27)15-26-24(29)20-8-4-5-9-21(20)25(26)30/h2-11,14,22H,12-13,15H2,1H3/t22-/m0/s1

InChI Key

XZJHNGRMIHTQIC-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02939105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.52

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.444

Distribution Coefficient, logD

4.444

Water Solubility, LogSw

-4.35

Polar Surface Area

94.559

Acid Dissociation Constant (pKa)

23.36

Base Dissociation Constant (pKb)

-9.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

K831-0160 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K831-0160 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K831-0160?
Check Price and Availability of K831-0160, 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 K831-0160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K831-0160
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K831-0160
  • 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 K831-0160 available by request