3455-1144 Screening compound: (2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid

3455-1144 Screening compound: (2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid
3455-1144 Screening compound: (2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3455-1144
(2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid

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

3455-1144

Molecular Formula

C22H21NO5 (C22 H21 NO5)

Compound Name

(2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid

IUPAC name

(2E)-3-(3-{25-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid

SMILES

CC(C)Oc1ccc(C(CC(N2c3cc(/C=C/C(O)=O)ccc3)=O)C2=O)cc1

InChI

InChI=1S/C22H21NO5/c1-14(2)28-18-9-7-16(8-10-18)19-13-20(24)23(22(19)27)17-5-3-4-15(12-17)6-11-21(25)26/h3-12,14,19H,13H2,1-2H3,(H,25,26)/t19-/m1/s1

InChI Key

RNOHQMKLDRGJKS-LJQANCHMSA-N

MDL Number (MFCD)

MFCD01992858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.985

Distribution Coefficient, logD

-0.205

Water Solubility, LogSw

-3.14

Polar Surface Area

64.344

Acid Dissociation Constant (pKa)

4.21

Base Dissociation Constant (pKb)

-6.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

3455-1144 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3455-1144 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3455-1144?
Check Price and Availability of 3455-1144, 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 3455-1144 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3455-1144
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3455-1144
  • 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 3455-1144 available by request