4545-0941 Screening compound: (5E)-5-{[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[(4-bromophenyl)methyl]imidazolidine-2,4-dione

4545-0941 Screening compound: (5E)-5-{[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[(4-bromophenyl)methyl]imidazolidine-2,4-dione
4545-0941 Screening compound: (5E)-5-{[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[(4-bromophenyl)methyl]imidazolidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4545-0941
(5E)-5-{[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[(4-bromophenyl)methyl]imidazolidine-2,4-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

4545-0941

Molecular Formula

C24H20BrN3O4 (C24 H20 BrN3 O4)

Compound Name

(5E)-5-{[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[(4-bromophenyl)methyl]imidazolidine-2,4-dione

IUPAC name

(5E)-5-{[1-(2H-13-benzodioxol-5-yl)-25-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[(4-bromophenyl)methyl]imidazolidine-24-dione

SMILES

Cc1cc(/C=C(\C(N2Cc(cc3)ccc3Br)=O)/NC2=O)c(C)n1-c(cc1)cc2c1OCO2

InChI

InChI=1S/C24H20BrN3O4/c1-14-9-17(15(2)28(14)19-7-8-21-22(11-19)32-13-31-21)10-20-23(29)27(24(30)26-20)12-16-3-5-18(25)6-4-16/h3-11H,12-13H2,1-2H3,(H,26,30)

InChI Key

CRCIWCJMQGTGDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03141951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.931

Distribution Coefficient, logD

4.931

Water Solubility, LogSw

-4.67

Polar Surface Area

60.451

Acid Dissociation Constant (pKa)

11.61

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4545-0941 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4545-0941 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4545-0941?
Check Price and Availability of 4545-0941, 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 4545-0941 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4545-0941
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4545-0941
  • 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 4545-0941 available by request