E731-0672 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-9,10-diethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-2,4-dione

E731-0672 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-9,10-diethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-2,4-dione
E731-0672 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-9,10-diethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E731-0672
3-(2H-1,3-benzodioxol-5-yl)-9,10-diethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-2,4-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

E731-0672

Molecular Formula

C23H24N2O6 (C23 H24 N2 O6)

Compound Name

3-(2H-1,3-benzodioxol-5-yl)-9,10-diethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-2,4-dione

IUPAC name

3-(2H-13-benzodioxol-5-yl)-910-diethoxy-1H2H3H4H6H7H11bH-pyrimido[43-a]isoquinoline-24-dione

SMILES

CCOc1cc(CCN(C2CC(N3c(cc4)cc5c4OCO5)=O)C3=O)c2cc1OCC

InChI

InChI=1S/C23H24N2O6/c1-3-28-19-9-14-7-8-24-17(16(14)11-21(19)29-4-2)12-22(26)25(23(24)27)15-5-6-18-20(10-15)31-13-30-18/h5-6,9-11,17H,3-4,7-8,12-13H2,1-2H3/t17-/m1/s1

InChI Key

HMKLWMPPRBJFHT-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD14913356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.245

Distribution Coefficient, logD

2.245

Water Solubility, LogSw

-3.00

Polar Surface Area

63.522

Acid Dissociation Constant (pKa)

16.58

Base Dissociation Constant (pKb)

-4.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

E731-0672 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Anti-Inflammatory Library (24602 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E731-0672 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E731-0672?
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What is the minimum amount of E731-0672 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E731-0672
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E731-0672
  • 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 E731-0672 available by request