4578-0126 Screening compound: 3-[(5Z)-5-({2-[(2-hydroxyethyl)amino]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

4578-0126 Screening compound: 3-[(5Z)-5-({2-[(2-hydroxyethyl)amino]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
4578-0126 Screening compound: 3-[(5Z)-5-({2-[(2-hydroxyethyl)amino]-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 4578-0126
3-[(5Z)-5-({2-[(2-hydroxyethyl)amino]-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

4578-0126

Molecular Formula

C18H18N4O5S2 (C18 H18 N4 O5 S2)

Compound Name

3-[(5Z)-5-({2-[(2-hydroxyethyl)amino]-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-[(2-hydroxyethyl)amino]-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(NCCO)=C2/C=C(/C(N3CCC(O)=O)=O)\SC3=S)=CC=CN1C2=O

InChI

InChI=1S/C18H18N4O5S2/c1-10-3-2-6-21-15(10)20-14(19-5-8-23)11(16(21)26)9-12-17(27)22(18(28)29-12)7-4-13(24)25/h2-3,6,9,19,23H,4-5,7-8H2,1H3,(H,24,25)

InChI Key

FEWHBQVADVMZJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03444847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.480

Distribution Coefficient, logD

-3.013

Water Solubility, LogSw

-1.32

Polar Surface Area

95.608

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

1.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

4578-0126 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 4578-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4578-0126?
Check Price and Availability of 4578-0126, 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 4578-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4578-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4578-0126
  • 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 4578-0126 available by request