K248-0013 Screening compound: 4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-pyridylmethyl)benzamide

K248-0013 Screening compound: 4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-pyridylmethyl)benzamide
K248-0013 Screening compound: 4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-pyridylmethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K248-0013
4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-pyridylmethyl)benzamide

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

K248-0013

Molecular Formula

C18H18N4O3S2 (C18 H18 N4 O3 S2)

Compound Name

4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-pyridylmethyl)benzamide

IUPAC name

4-({55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl}amino)-N-[(pyridin-3-yl)methyl]benzamide

SMILES

O=C(c(cc1)ccc1NC1=NC(CS(C2)(=O)=O)C2S1)NCc1cnccc1

InChI

InChI=1S/C18H18N4O3S2/c23-17(20-9-12-2-1-7-19-8-12)13-3-5-14(6-4-13)21-18-22-15-10-27(24,25)11-16(15)26-18/h1-8,15-16H,9-11H2,(H,20,23)(H,21,22)

InChI Key

DFAVFIYIQYBIOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15083763

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.875

Distribution Coefficient, logD

0.875

Water Solubility, LogSw

-1.68

Polar Surface Area

81.273

Acid Dissociation Constant (pKa)

12.29

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.80

K248-0013 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 K248-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K248-0013?
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What is the minimum amount of K248-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K248-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K248-0013
  • 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 K248-0013 available by request