4489-4125 Screening compound: ethyl (2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

4489-4125 Screening compound: ethyl (2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
4489-4125 Screening compound: ethyl (2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-4125
ethyl (2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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

4489-4125

Molecular Formula

C25H21BrN2O6S (C25 H21 BrN2 O6 S)

Compound Name

ethyl (2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

IUPAC name

ethyl (2Z)-2-[(2H-13-benzodioxol-5-yl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2H3H5H-[13]thiazolo[32-a]pyrimidine-6-carboxylate

SMILES

CCOC(C(C(c(cc1)cc(Br)c1OC)N1C2=O)=C(C)N=C1S/C2=C\c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C25H21BrN2O6S/c1-4-32-24(30)21-13(2)27-25-28(22(21)15-6-8-17(31-3)16(26)11-15)23(29)20(35-25)10-14-5-7-18-19(9-14)34-12-33-18/h5-11,22H,4,12H2,1-3H3/t22-/m0/s1

InChI Key

GMXOXHIUIXDRFN-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02071350

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.798

Distribution Coefficient, logD

4.798

Water Solubility, LogSw

-4.68

Polar Surface Area

70.493

Acid Dissociation Constant (pKa)

26.96

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

4489-4125 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 4489-4125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-4125?
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What is the minimum amount of 4489-4125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-4125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-4125
  • 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 4489-4125 available by request