4578-0453 Screening compound: 3-[(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]propanoic acid

4578-0453 Screening compound: 3-[(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]propanoic acid
4578-0453 Screening compound: 3-[(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]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4578-0453
3-[(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]propanoic 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

4578-0453

Molecular Formula

C28H28N4O4S2 (C28 H28 N4 O4 S2)

Compound Name

3-[(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]propanoic acid

IUPAC name

3-[(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]propanoic acid

SMILES

CC(C1=NC(N2CCC(Cc3ccccc3)CC2)=C2/C=C(/C(N3CCC(O)=O)=O)\SC3=S)=CC=CN1C2=O

InChI

InChI=1S/C28H28N4O4S2/c1-18-6-5-12-31-24(18)29-25(30-13-9-20(10-14-30)16-19-7-3-2-4-8-19)21(26(31)35)17-22-27(36)32(28(37)38-22)15-11-23(33)34/h2-8,12,17,20H,9-11,13-16H2,1H3,(H,33,34)

InChI Key

RNTRZOCDTPMLCY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05030994

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.69

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.516

Distribution Coefficient, logD

0.983

Water Solubility, LogSw

-3.70

Polar Surface Area

72.619

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

0.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with 4578-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4578-0453?
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What is the minimum amount of 4578-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4578-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4578-0453
  • 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 4578-0453 available by request