D336-0276 Screening compound: N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylpropanamide

D336-0276 Screening compound: N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylpropanamide
D336-0276 Screening compound: N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0276
N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylpropanamide

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

D336-0276

Molecular Formula

C22H23N3O2S2 (C22 H23 N3 O2 S2)

Compound Name

N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylpropanamide

IUPAC name

N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-13-benzothiazol-6-yl)-3-phenylpropanamide

SMILES

O=C(CCc1ccccc1)Nc(cc1)cc2c1nc(SCC(N1CCCC1)=O)s2

InChI

InChI=1S/C22H23N3O2S2/c26-20(11-8-16-6-2-1-3-7-16)23-17-9-10-18-19(14-17)29-22(24-18)28-15-21(27)25-12-4-5-13-25/h1-3,6-7,9-10,14H,4-5,8,11-13,15H2,(H,23,26)

InChI Key

VWKKXFMYZDFYDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02786982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.560

Distribution Coefficient, logD

4.559

Water Solubility, LogSw

-4.43

Polar Surface Area

48.685

Acid Dissociation Constant (pKa)

11.16

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D336-0276 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Lipid Metabolism Library (9174 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cardiovascular
  • Metabolic
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D336-0276 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0276?
Check Price and Availability of D336-0276, 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 D336-0276 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0276
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0276
  • 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 D336-0276 available by request