4618-0104 Screening compound: 3-[5-((Z)-1-{2-[(2-hydroxyethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

4618-0104 Screening compound: 3-[5-((Z)-1-{2-[(2-hydroxyethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
4618-0104 Screening compound: 3-[5-((Z)-1-{2-[(2-hydroxyethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4618-0104
3-[5-((Z)-1-{2-[(2-hydroxyethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-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

4618-0104

Molecular Formula

C18H18N4O5S3 (C18 H18 N4 O5 S3)

Compound Name

3-[5-((Z)-1-{2-[(2-hydroxyethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-[(5Z)-5-({2-[(2-hydroxyethyl)amino]-4-oxo-4H-pyrido[12-a]pyrimidin-3-yl}methylidene)-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]-1lambda6-thiolane-11-dione

SMILES

OCCNC(N=C1N2C=CC=C1)=C(/C=C(/C(N1C(CC3)CS3(=O)=O)=O)\SC1=S)C2=O

InChI

InChI=1S/C18H18N4O5S3/c23-7-5-19-15-12(16(24)21-6-2-1-3-14(21)20-15)9-13-17(25)22(18(28)29-13)11-4-8-30(26,27)10-11/h1-3,6,9,11,19,23H,4-5,7-8,10H2/t11-/m1/s1

InChI Key

SLHPFJNRJNZYMB-LLVKDONJSA-N

MDL Number (MFCD)

MFCD03462896

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.56

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.705

Distribution Coefficient, logD

-0.705

Water Solubility, LogSw

-1.42

Polar Surface Area

95.613

Acid Dissociation Constant (pKa)

11.76

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 4618-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4618-0104?
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What is the minimum amount of 4618-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4618-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4618-0104
  • 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 4618-0104 available by request