E591-1013 Screening compound: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[6-(morpholin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

E591-1013 Screening compound: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[6-(morpholin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
E591-1013 Screening compound: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-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 E591-1013
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-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

E591-1013

Molecular Formula

C22H26N6O4 (C22 H26 N6 O4)

Compound Name

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

IUPAC name

N-[1-(23-dihydro-14-benzodioxin-6-yl)ethyl]-3-[6-(morpholin-4-yl)-[124]triazolo[43-b]pyridazin-3-yl]propanamide

SMILES

CC(c(cc1)cc2c1OCCO2)NC(CCc1nnc(cc2)n1nc2N1CCOCC1)=O

InChI

InChI=1S/C22H26N6O4/c1-15(16-2-3-17-18(14-16)32-13-12-31-17)23-22(29)7-6-20-25-24-19-4-5-21(26-28(19)20)27-8-10-30-11-9-27/h2-5,14-15H,6-13H2,1H3,(H,23,29)/t15-/m0/s1

InChI Key

LEWIGSOLBKLBJN-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14901771

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.605

Distribution Coefficient, logD

0.605

Water Solubility, LogSw

-1.97

Polar Surface Area

83.655

Acid Dissociation Constant (pKa)

14.49

Base Dissociation Constant (pKb)

2.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

E591-1013 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PI3K-Targeted Library (17255 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E591-1013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E591-1013?
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What is the minimum amount of E591-1013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E591-1013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E591-1013
  • 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 E591-1013 available by request