E717-0535 Screening compound: methyl 4-(methylsulfanyl)-2-(2-{4-oxo-3H,4H,5H-pyridazino[4,5-b]indol-3-yl}acetamido)butanoate

E717-0535 Screening compound: methyl 4-(methylsulfanyl)-2-(2-{4-oxo-3H,4H,5H-pyridazino[4,5-b]indol-3-yl}acetamido)butanoate
E717-0535 Screening compound: methyl 4-(methylsulfanyl)-2-(2-{4-oxo-3H,4H,5H-pyridazino[4,5-b]indol-3-yl}acetamido)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E717-0535
methyl 4-(methylsulfanyl)-2-(2-{4-oxo-3H,4H,5H-pyridazino[4,5-b]indol-3-yl}acetamido)butanoate

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

E717-0535

Molecular Formula

C18H20N4O4S (C18 H20 N4 O4 S)

Compound Name

methyl 4-(methylsulfanyl)-2-(2-{4-oxo-3H,4H,5H-pyridazino[4,5-b]indol-3-yl}acetamido)butanoate

IUPAC name

methyl 4-(methylsulfanyl)-2-(2-{4-oxo-3H4H5H-pyridazino[45-b]indol-3-yl}acetamido)butanoate

SMILES

COC(C(CCSC)NC(CN(C1=O)N=Cc2c1[nH]c1c2cccc1)=O)=O

InChI

InChI=1S/C18H20N4O4S/c1-26-18(25)14(7-8-27-2)20-15(23)10-22-17(24)16-12(9-19-22)11-5-3-4-6-13(11)21-16/h3-6,9,14,21H,7-8,10H2,1-2H3,(H,20,23)/t14-/m0/s1

InChI Key

UCXGSBQIUXUPME-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14912299

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.751

Distribution Coefficient, logD

0.751

Water Solubility, LogSw

-2.34

Polar Surface Area

83.988

Acid Dissociation Constant (pKa)

14.06

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

E717-0535 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E717-0535 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E717-0535?
Check Price and Availability of E717-0535, 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 E717-0535 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E717-0535
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E717-0535
  • 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 E717-0535 available by request