K248-0017 Screening compound: 2-{4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

K248-0017 Screening compound: 2-{4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
K248-0017 Screening compound: 2-{4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K248-0017
2-{4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-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

K248-0017

Molecular Formula

C21H21N3O3S2 (C21 H21 N3 O3 S2)

Compound Name

2-{4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

IUPAC name

2-{[4-(1234-tetrahydroisoquinoline-2-carbonyl)phenyl]amino}-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

O=C(c(cc1)ccc1NC1=NC(CS(C2)(=O)=O)C2S1)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C21H21N3O3S2/c25-20(24-10-9-14-3-1-2-4-16(14)11-24)15-5-7-17(8-6-15)22-21-23-18-12-29(26,27)13-19(18)28-21/h1-8,18-19H,9-13H2,(H,22,23)

InChI Key

JWZOHFRLBBVYHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04444921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.387

Distribution Coefficient, logD

2.387

Water Solubility, LogSw

-2.88

Polar Surface Area

63.652

Acid Dissociation Constant (pKa)

13.16

Base Dissociation Constant (pKb)

3.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

K248-0017 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with K248-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K248-0017?
Check Price and Availability of K248-0017, 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 K248-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K248-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K248-0017
  • 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 K248-0017 available by request