3609-0269 Screening compound: methyl 4-(3-{[(5Z)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

3609-0269 Screening compound: methyl 4-(3-{[(5Z)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
3609-0269 Screening compound: methyl 4-(3-{[(5Z)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3609-0269
methyl 4-(3-{[(5Z)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

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

3609-0269

Molecular Formula

C26H21N3O7 (C26 H21 N3 O7)

Compound Name

methyl 4-(3-{[(5Z)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

IUPAC name

methyl 4-(3-{[(5Z)-1-(2H-13-benzodioxol-5-yl)-246-trioxo-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)benzoate

SMILES

Cc1cc(/C=C(/C(NC(N2c(cc3)cc4c3OCO4)=O)=O)\C2=O)c(C)n1-c(cc1)ccc1C(OC)=O

InChI

InChI=1S/C26H21N3O7/c1-14-10-17(15(2)28(14)18-6-4-16(5-7-18)25(32)34-3)11-20-23(30)27-26(33)29(24(20)31)19-8-9-21-22(12-19)36-13-35-21/h4-12H,13H2,1-3H3,(H,27,30,33)

InChI Key

ZWSWPQJCIDCQTL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02107586

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.179

Distribution Coefficient, logD

3.138

Water Solubility, LogSw

-3.41

Polar Surface Area

94.345

Acid Dissociation Constant (pKa)

8.40

Base Dissociation Constant (pKb)

-4.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

3609-0269 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3609-0269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3609-0269?
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What is the minimum amount of 3609-0269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3609-0269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3609-0269
  • 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 3609-0269 available by request