D628-0092 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-(2-phenylethyl)butanamide

D628-0092 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-(2-phenylethyl)butanamide
D628-0092 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-(2-phenylethyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D628-0092
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-(2-phenylethyl)butanamide

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

D628-0092

Molecular Formula

C23H25N3O2S (C23 H25 N3 O2 S)

Compound Name

4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-(2-phenylethyl)butanamide

IUPAC name

4-[2-(13-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-(2-phenylethyl)butanamide

SMILES

O=C(CCC(N(CCC1)C1c1nc(cccc2)c2s1)=O)NCCc1ccccc1

InChI

InChI=1S/C23H25N3O2S/c27-21(24-15-14-17-7-2-1-3-8-17)12-13-22(28)26-16-6-10-19(26)23-25-18-9-4-5-11-20(18)29-23/h1-5,7-9,11,19H,6,10,12-16H2,(H,24,27)/t19-/m0/s1

InChI Key

VPHSGUAIYJVOPZ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD15142291

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.724

Distribution Coefficient, logD

2.724

Water Solubility, LogSw

-3.09

Polar Surface Area

50.181

Acid Dissociation Constant (pKa)

14.31

Base Dissociation Constant (pKb)

-0.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

D628-0092 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • 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 D628-0092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D628-0092?
Check Price and Availability of D628-0092, 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 D628-0092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D628-0092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D628-0092
  • 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 D628-0092 available by request