S544-1408 Screening compound: 5,5-dimethyl-3-(3-{3-[2-(4-methylphenoxy)ethyl]-1-pyrrolidinyl}-3-oxopropyl)-1H-imidazole-2,4(3H,5H)-dione

S544-1408 Screening compound: 5,5-dimethyl-3-(3-{3-[2-(4-methylphenoxy)ethyl]-1-pyrrolidinyl}-3-oxopropyl)-1H-imidazole-2,4(3H,5H)-dione
S544-1408 Screening compound: 5,5-dimethyl-3-(3-{3-[2-(4-methylphenoxy)ethyl]-1-pyrrolidinyl}-3-oxopropyl)-1H-imidazole-2,4(3H,5H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-1408
5,5-dimethyl-3-(3-{3-[2-(4-methylphenoxy)ethyl]-1-pyrrolidinyl}-3-oxopropyl)-1H-imidazole-2,4(3H,5H)-dione

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

S544-1408

Molecular Formula

C21H29N3O4 (C21 H29 N3 O4)

Compound Name

5,5-dimethyl-3-(3-{3-[2-(4-methylphenoxy)ethyl]-1-pyrrolidinyl}-3-oxopropyl)-1H-imidazole-2,4(3H,5H)-dione

IUPAC name

n/a

SMILES

CC(C)(C(N1CCC(N2CC(CCOc3ccc(C)cc3)CC2)=O)=O)NC1=O

InChI

InChI=1S/C21H29N3O4/c1-15-4-6-17(7-5-15)28-13-10-16-8-11-23(14-16)18(25)9-12-24-19(26)21(2,3)22-20(24)27/h4-7,16H,8-14H2,1-3H3,(H,22,27)/t16-/m0/s1

InChI Key

YCLJYDWYNUJXBF-INIZCTEOSA-N

MDL Number (MFCD)

MFCD30466634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.479

Distribution Coefficient, logD

2.479

Water Solubility, LogSw

-2.77

Polar Surface Area

64.936

Acid Dissociation Constant (pKa)

10.88

Base Dissociation Constant (pKb)

-2.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

S544-1408 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S544-1408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-1408?
Check Price and Availability of S544-1408, 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 S544-1408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-1408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-1408
  • 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 S544-1408 available by request