E591-0957 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(morpholin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

E591-0957 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(morpholin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
E591-0957 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(morpholin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E591-0957
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(morpholin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

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

E591-0957

Molecular Formula

C20H22N6O4 (C20 H22 N6 O4)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(morpholin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-3-[6-(morpholin-4-yl)-[124]triazolo[43-b]pyridazin-3-yl]propanamide

SMILES

O=C(CCc1nnc(cc2)n1nc2N1CCOCC1)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C20H22N6O4/c27-20(21-14-1-2-15-16(13-14)30-12-11-29-15)6-5-18-23-22-17-3-4-19(24-26(17)18)25-7-9-28-10-8-25/h1-4,13H,5-12H2,(H,21,27)

InChI Key

LDPPQMPCOFLGRK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14901746

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.252

Distribution Coefficient, logD

0.252

Water Solubility, LogSw

-1.96

Polar Surface Area

83.170

Acid Dissociation Constant (pKa)

11.21

Base Dissociation Constant (pKb)

2.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

E591-0957 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with E591-0957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E591-0957?
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What is the minimum amount of E591-0957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E591-0957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E591-0957
  • 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 E591-0957 available by request