4514-1028 Screening compound: 3-(4-{2-[(E)-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylidene]amino]ethyl}piperazin-1-yl)-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione

4514-1028 Screening compound: 3-(4-{2-[(E)-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylidene]amino]ethyl}piperazin-1-yl)-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione
4514-1028 Screening compound: 3-(4-{2-[(E)-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylidene]amino]ethyl}piperazin-1-yl)-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-1028
3-(4-{2-[(E)-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylidene]amino]ethyl}piperazin-1-yl)-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-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

4514-1028

Molecular Formula

C31H44N4O5 (C31 H44 N4 O5)

Compound Name

3-(4-{2-[(E)-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylidene]amino]ethyl}piperazin-1-yl)-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione

IUPAC name

3-(4-{2-[(E)-[(44-dimethyl-26-dioxocyclohexyl)methylidene]amino]ethyl}piperazin-1-yl)-1-[4-(hexyloxy)phenyl]pyrrolidine-25-dione

SMILES

CCCCCCOc(cc1)ccc1N(C(CC1N2CCN(CC/N=C/C(C(CC(C)(C)C3)=O)C3=O)CC2)=O)C1=O

InChI

InChI=1S/C31H44N4O5/c1-4-5-6-7-18-40-24-10-8-23(9-11-24)35-29(38)19-26(30(35)39)34-16-14-33(15-17-34)13-12-32-22-25-27(36)20-31(2,3)21-28(25)37/h8-11,22,25-26H,4-7,12-21H2,1-3H3/t26-/m0/s1

InChI Key

TWNDIIYUCPBMMI-SANMLTNESA-N

MDL Number (MFCD)

MFCD03286246

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.71

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.444

Distribution Coefficient, logD

1.487

Water Solubility, LogSw

-2.54

Polar Surface Area

78.387

Acid Dissociation Constant (pKa)

6.49

Base Dissociation Constant (pKb)

5.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.50

4514-1028 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Regenerative Medicine Focused Library (23016 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4514-1028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-1028?
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What is the minimum amount of 4514-1028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-1028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-1028
  • 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 4514-1028 available by request