3657-2733 Screening compound: 4-[(4-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

3657-2733 Screening compound: 4-[(4-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
3657-2733 Screening compound: 4-[(4-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3657-2733
4-[(4-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic 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

3657-2733

Molecular Formula

C27H20N2O9 (C27 H20 N2 O9)

Compound Name

4-[(4-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

IUPAC name

4-[(4-{[(5E)-1-(2H-13-benzodioxol-5-yl)-246-trioxo-13-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

SMILES

COc(cc(/C=C(\C(NC(N1c(cc2)cc3c2OCO3)=O)=O)/C1=O)cc1)c1OCc(cc1)ccc1C(O)=O

InChI

InChI=1S/C27H20N2O9/c1-35-22-11-16(4-8-20(22)36-13-15-2-5-17(6-3-15)26(32)33)10-19-24(30)28-27(34)29(25(19)31)18-7-9-21-23(12-18)38-14-37-21/h2-12H,13-14H2,1H3,(H,32,33)(H,28,30,34)

InChI Key

NBNXVBFDJZFSJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624034

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.46

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.333

Distribution Coefficient, logD

0.361

Water Solubility, LogSw

-3.48

Polar Surface Area

113.859

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

3657-2733 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 3657-2733 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3657-2733?
Check Price and Availability of 3657-2733, 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 3657-2733 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3657-2733
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3657-2733
  • 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 3657-2733 available by request