D398-0456 Screening compound: 2-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one

D398-0456 Screening compound: 2-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one
D398-0456 Screening compound: 2-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0456
2-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one

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

D398-0456

Molecular Formula

C21H25NO3 (C21 H25 NO3)

Compound Name

2-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one

IUPAC name

2-(34-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one

SMILES

Cc1c(C(CCC2)N2C(Cc(cc2)cc(OC)c2OC)=O)cccc1

InChI

InChI=1S/C21H25NO3/c1-15-7-4-5-8-17(15)18-9-6-12-22(18)21(23)14-16-10-11-19(24-2)20(13-16)25-3/h4-5,7-8,10-11,13,18H,6,9,12,14H2,1-3H3/t18-/m0/s1

InChI Key

HVBBQRYFTZVWAX-SFHVURJKSA-N

MDL Number (MFCD)

MFCD27583392

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.454

Distribution Coefficient, logD

3.454

Water Solubility, LogSw

-3.50

Polar Surface Area

31.409

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

-4.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

D398-0456 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D398-0456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0456?
Check Price and Availability of D398-0456, 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 D398-0456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0456
  • 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 D398-0456 available by request