D628-0083 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]-4-oxobutanamide

D628-0083 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]-4-oxobutanamide
D628-0083 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]-4-oxobutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D628-0083
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]-4-oxobutanamide

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

D628-0083

Molecular Formula

C22H22ClN3O2S (C22 H22 ClN3 O2 S)

Compound Name

4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]-4-oxobutanamide

IUPAC name

4-[2-(13-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]-4-oxobutanamide

SMILES

O=C(CCC(N(CCC1)C1c1nc(cccc2)c2s1)=O)NCc(cc1)ccc1Cl

InChI

InChI=1S/C22H22ClN3O2S/c23-16-9-7-15(8-10-16)14-24-20(27)11-12-21(28)26-13-3-5-18(26)22-25-17-4-1-2-6-19(17)29-22/h1-2,4,6-10,18H,3,5,11-14H2,(H,24,27)/t18-/m0/s1

InChI Key

XQNUDYWMFKJXEH-SFHVURJKSA-N

MDL Number (MFCD)

MFCD15142289

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.95

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.544

Distribution Coefficient, logD

3.544

Water Solubility, LogSw

-3.93

Polar Surface Area

50.340

Acid Dissociation Constant (pKa)

12.52

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

D628-0083 in Drug Discovery

Included in Screening Libraries

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

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 D628-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D628-0083?
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What is the minimum amount of D628-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D628-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D628-0083
  • 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 D628-0083 available by request