4578-0479 Screening compound: (5Z)-5-{[2-(4-ethylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

4578-0479 Screening compound: (5Z)-5-{[2-(4-ethylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
4578-0479 Screening compound: (5Z)-5-{[2-(4-ethylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4578-0479
(5Z)-5-{[2-(4-ethylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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

4578-0479

Molecular Formula

C26H27N5O2S2 (C26 H27 N5 O2 S2)

Compound Name

(5Z)-5-{[2-(4-ethylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

IUPAC name

(5Z)-5-{[2-(4-ethylpiperazin-1-yl)-4-oxo-4H-pyrido[12-a]pyrimidin-3-yl]methylidene}-3-(1-phenylethyl)-2-sulfanylidene-13-thiazolidin-4-one

SMILES

CCN(CC1)CCN1C(N=C1N2C=CC=C1)=C(/C=C(/C(N1C(C)c3ccccc3)=O)\SC1=S)C2=O

InChI

InChI=1S/C26H27N5O2S2/c1-3-28-13-15-29(16-14-28)23-20(24(32)30-12-8-7-11-22(30)27-23)17-21-25(33)31(26(34)35-21)18(2)19-9-5-4-6-10-19/h4-12,17-18H,3,13-16H2,1-2H3/t18-/m0/s1

InChI Key

KQNLSXXVJAWOKL-SFHVURJKSA-N

MDL Number (MFCD)

MFCD03007061

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.404

Distribution Coefficient, logD

2.974

Water Solubility, LogSw

-3.54

Polar Surface Area

48.113

Acid Dissociation Constant (pKa)

27.81

Base Dissociation Constant (pKb)

7.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

4578-0479 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4578-0479 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4578-0479?
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What is the minimum amount of 4578-0479 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4578-0479
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4578-0479
  • 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 4578-0479 available by request