D336-2606 Screening compound: N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2H-1,3-benzodioxole-5-carboxamide

D336-2606 Screening compound: N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2H-1,3-benzodioxole-5-carboxamide
D336-2606 Screening compound: N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-2606
N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2H-1,3-benzodioxole-5-carboxamide

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

D336-2606

Molecular Formula

C24H19N3O5S2 (C24 H19 N3 O5 S2)

Compound Name

N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]-2H-13-benzodioxole-5-carboxamide

SMILES

COc1cccc(NC(CSc2nc(ccc(NC(c(cc3)cc4c3OCO4)=O)c3)c3s2)=O)c1

InChI

InChI=1S/C24H19N3O5S2/c1-30-17-4-2-3-15(10-17)25-22(28)12-33-24-27-18-7-6-16(11-21(18)34-24)26-23(29)14-5-8-19-20(9-14)32-13-31-19/h2-11H,12-13H2,1H3,(H,25,28)(H,26,29)

InChI Key

LCCBEBQPAKHCJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819925

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.128

Distribution Coefficient, logD

5.128

Water Solubility, LogSw

-5.05

Polar Surface Area

79.948

Acid Dissociation Constant (pKa)

11.17

Base Dissociation Constant (pKb)

1.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

D336-2606 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D336-2606 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-2606?
Check Price and Availability of D336-2606, 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 D336-2606 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-2606
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-2606
  • 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 D336-2606 available by request