E591-0069 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide

E591-0069 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide
E591-0069 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E591-0069
N-[2-(1H-indol-3-yl)ethyl]-3-{6-[4-(3-methoxyphenyl)piperazin-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

E591-0069

Molecular Formula

C29H32N8O2 (C29 H32 N8 O2)

Compound Name

N-[2-(1H-indol-3-yl)ethyl]-3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide

IUPAC name

N-[2-(1H-indol-3-yl)ethyl]-3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[124]triazolo[43-b]pyridazin-3-yl}propanamide

SMILES

COc1cccc(N(CC2)CCN2c(cc2)nn3c2nnc3CCC(NCCc2c[nH]c3c2cccc3)=O)c1

InChI

InChI=1S/C29H32N8O2/c1-39-23-6-4-5-22(19-23)35-15-17-36(18-16-35)28-10-9-26-32-33-27(37(26)34-28)11-12-29(38)30-14-13-21-20-31-25-8-3-2-7-24(21)25/h2-10,19-20,31H,11-18H2,1H3,(H,30,38)

InChI Key

BHGGTHILVLUAJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14901269

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.008

Distribution Coefficient, logD

3.008

Water Solubility, LogSw

-3.31

Polar Surface Area

81.277

Acid Dissociation Constant (pKa)

14.31

Base Dissociation Constant (pKb)

3.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

E591-0069 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E591-0069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E591-0069?
Check Price and Availability of E591-0069, 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 E591-0069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E591-0069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E591-0069
  • 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 E591-0069 available by request