4578-0455 Screening compound: 6-[(5Z)-5-{[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

4578-0455 Screening compound: 6-[(5Z)-5-{[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
4578-0455 Screening compound: 6-[(5Z)-5-{[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4578-0455
6-[(5Z)-5-{[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic 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

4578-0455

Molecular Formula

C31H34N4O4S2 (C31 H34 N4 O4 S2)

Compound Name

6-[(5Z)-5-{[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

IUPAC name

6-[(5Z)-5-{[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[12-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]hexanoic acid

SMILES

CC(C1=NC(N2CCC(Cc3ccccc3)CC2)=C2/C=C(/C(N3CCCCCC(O)=O)=O)\SC3=S)=CC=CN1C2=O

InChI

InChI=1S/C31H34N4O4S2/c1-21-9-8-16-34-27(21)32-28(33-17-13-23(14-18-33)19-22-10-4-2-5-11-22)24(29(34)38)20-25-30(39)35(31(40)41-25)15-7-3-6-12-26(36)37/h2,4-5,8-11,16,20,23H,3,6-7,12-15,17-19H2,1H3,(H,36,37)

InChI Key

UYPLAKCQSSGNEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06264820

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

590.77

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.879

Distribution Coefficient, logD

2.051

Water Solubility, LogSw

-4.41

Polar Surface Area

72.619

Acid Dissociation Constant (pKa)

4.57

Base Dissociation Constant (pKb)

0.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.70

4578-0455 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

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 4578-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4578-0455?
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What is the minimum amount of 4578-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4578-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4578-0455
  • 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 4578-0455 available by request