E591-0163 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

E591-0163 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
E591-0163 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E591-0163
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-(4-methylpiperidin-1-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

E591-0163

Molecular Formula

C22H26N6O3 (C22 H26 N6 O3)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-3-[6-(4-methylpiperidin-1-yl)-[124]triazolo[43-b]pyridazin-3-yl]propanamide

SMILES

CC(CC1)CCN1c(cc1)nn2c1nnc2CCC(NCc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C22H26N6O3/c1-15-8-10-27(11-9-15)21-5-4-19-24-25-20(28(19)26-21)6-7-22(29)23-13-16-2-3-17-18(12-16)31-14-30-17/h2-5,12,15H,6-11,13-14H2,1H3,(H,23,29)

InChI Key

WGRCQPBQUXLJQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14901318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.382

Distribution Coefficient, logD

2.382

Water Solubility, LogSw

-2.85

Polar Surface Area

77.876

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

2.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

E591-0163 in Drug Discovery

Included in Screening Libraries

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 E591-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E591-0163?
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What is the minimum amount of E591-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E591-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E591-0163
  • 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 E591-0163 available by request