8440-1781 Screening compound: ethyl 4-(3-{[4-(dimethylamino)phenyl]amino}-2,5-dioxopyrrolidin-1-yl)benzoate

8440-1781 Screening compound: ethyl 4-(3-{[4-(dimethylamino)phenyl]amino}-2,5-dioxopyrrolidin-1-yl)benzoate
8440-1781 Screening compound: ethyl 4-(3-{[4-(dimethylamino)phenyl]amino}-2,5-dioxopyrrolidin-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8440-1781
ethyl 4-(3-{[4-(dimethylamino)phenyl]amino}-2,5-dioxopyrrolidin-1-yl)benzoate

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

8440-1781

Molecular Formula

C21H23N3O4 (C21 H23 N3 O4)

Compound Name

ethyl 4-(3-{[4-(dimethylamino)phenyl]amino}-2,5-dioxopyrrolidin-1-yl)benzoate

IUPAC name

ethyl 4-(3-{[4-(dimethylamino)phenyl]amino}-25-dioxopyrrolidin-1-yl)benzoate

SMILES

CCOC(c(cc1)ccc1N(C(CC1Nc(cc2)ccc2N(C)C)=O)C1=O)=O

InChI

InChI=1S/C21H23N3O4/c1-4-28-21(27)14-5-9-17(10-6-14)24-19(25)13-18(20(24)26)22-15-7-11-16(12-8-15)23(2)3/h5-12,18,22H,4,13H2,1-3H3/t18-/m0/s1

InChI Key

QLFYKASLGYRDGE-SFHVURJKSA-N

MDL Number (MFCD)

MFCD06421140

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.614

Distribution Coefficient, logD

2.586

Water Solubility, LogSw

-2.80

Polar Surface Area

63.145

Acid Dissociation Constant (pKa)

13.65

Base Dissociation Constant (pKb)

6.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

8440-1781 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8440-1781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8440-1781?
Check Price and Availability of 8440-1781, 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 8440-1781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8440-1781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8440-1781
  • 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 8440-1781 available by request