3993-4147 Screening compound: propyl 3-{[4-chloro-1-(4-ethylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoate

3993-4147 Screening compound: propyl 3-{[4-chloro-1-(4-ethylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoate
3993-4147 Screening compound: propyl 3-{[4-chloro-1-(4-ethylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3993-4147
propyl 3-{[4-chloro-1-(4-ethylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}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

3993-4147

Molecular Formula

C22H21ClN2O4 (C22 H21 ClN2 O4)

Compound Name

propyl 3-{[4-chloro-1-(4-ethylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoate

IUPAC name

propyl 3-{[4-chloro-1-(4-ethylphenyl)-25-dioxo-25-dihydro-1H-pyrrol-3-yl]amino}benzoate

SMILES

CCCOC(c1cccc(NC(C(N(C2=O)c3ccc(CC)cc3)=O)=C2Cl)c1)=O

InChI

InChI=1S/C22H21ClN2O4/c1-3-12-29-22(28)15-6-5-7-16(13-15)24-19-18(23)20(26)25(21(19)27)17-10-8-14(4-2)9-11-17/h5-11,13,24H,3-4,12H2,1-2H3

InChI Key

KUISSNQNDGCTKZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02367191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.87

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.143

Distribution Coefficient, logD

5.129

Water Solubility, LogSw

-5.68

Polar Surface Area

59.311

Acid Dissociation Constant (pKa)

8.90

Base Dissociation Constant (pKb)

-8.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

3993-4147 in Drug Discovery

Included in Screening Libraries

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

Nucleoside Mimetics Library (2197 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 3993-4147 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3993-4147?
Check Price and Availability of 3993-4147, 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 3993-4147 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3993-4147
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3993-4147
  • 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 3993-4147 available by request