E591-0045 Screening compound: ethyl 4-(3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamido)benzoate

E591-0045 Screening compound: ethyl 4-(3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamido)benzoate
E591-0045 Screening compound: ethyl 4-(3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E591-0045
ethyl 4-(3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamido)benzoate

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

E591-0045

Molecular Formula

C28H31N7O4 (C28 H31 N7 O4)

Compound Name

ethyl 4-(3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamido)benzoate

IUPAC name

ethyl 4-(3-{6-[4-(3-methoxyphenyl)piperazin-1-yl]-[124]triazolo[43-b]pyridazin-3-yl}propanamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CCc1nnc(cc2)n1nc2N(CC1)CCN1c1cc(OC)ccc1)=O)=O

InChI

InChI=1S/C28H31N7O4/c1-3-39-28(37)20-7-9-21(10-8-20)29-27(36)14-13-25-31-30-24-11-12-26(32-35(24)25)34-17-15-33(16-18-34)22-5-4-6-23(19-22)38-2/h4-12,19H,3,13-18H2,1-2H3,(H,29,36)

InChI Key

DRUUEWXRPVWBKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14901251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.783

Distribution Coefficient, logD

3.783

Water Solubility, LogSw

-3.99

Polar Surface Area

90.996

Acid Dissociation Constant (pKa)

10.83

Base Dissociation Constant (pKb)

3.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with E591-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E591-0045?
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What is the minimum amount of E591-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E591-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E591-0045
  • 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 E591-0045 available by request