D628-0066 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cyclohexyl-4-oxobutanamide

D628-0066 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cyclohexyl-4-oxobutanamide
D628-0066 Screening compound: 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cyclohexyl-4-oxobutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D628-0066
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cyclohexyl-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

D628-0066

Molecular Formula

C21H27N3O2S (C21 H27 N3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CCC(N(CCC1)C1c1nc(cccc2)c2s1)=O)NC1CCCCC1

InChI

InChI=1S/C21H27N3O2S/c25-19(22-15-7-2-1-3-8-15)12-13-20(26)24-14-6-10-17(24)21-23-16-9-4-5-11-18(16)27-21/h4-5,9,11,15,17H,1-3,6-8,10,12-14H2,(H,22,25)/t17-/m0/s1

InChI Key

KGFDZUMVSCVYLR-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD15142287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.294

Distribution Coefficient, logD

3.294

Water Solubility, LogSw

-3.55

Polar Surface Area

50.065

Acid Dissociation Constant (pKa)

15.41

Base Dissociation Constant (pKb)

0.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

D628-0066 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

GPCR Targeted Library (31838 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • GPCR
  • Ion Channels
  • GPCR
  • Proteases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D628-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D628-0066?
Check Price and Availability of D628-0066, 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 D628-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D628-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D628-0066
  • 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 D628-0066 available by request