E972-0053 Screening compound: N-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-(methylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

E972-0053 Screening compound: N-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-(methylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
E972-0053 Screening compound: N-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-(methylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E972-0053
N-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-(methylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

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

E972-0053

Molecular Formula

C22H23FN4O2S (C22 H23 FN4 O2 S)

Compound Name

N-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-(methylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

IUPAC name

N-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-(methylsulfanyl)-148-triazaspiro[4.5]deca-13-diene-8-carboxamide

SMILES

COc(cc1)ccc1C1=NC(CC2)(CCN2C(Nc(cc2)ccc2F)=O)N=C1SC

InChI

InChI=1S/C22H23FN4O2S/c1-29-18-9-3-15(4-10-18)19-20(30-2)26-22(25-19)11-13-27(14-12-22)21(28)24-17-7-5-16(23)6-8-17/h3-10H,11-14H2,1-2H3,(H,24,28)

InChI Key

OGFZJVPZDXEJSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27643022

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.332

Distribution Coefficient, logD

3.332

Water Solubility, LogSw

-3.65

Polar Surface Area

50.173

Acid Dissociation Constant (pKa)

12.23

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

E972-0053 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E972-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E972-0053?
Check Price and Availability of E972-0053, 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 E972-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E972-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E972-0053
  • 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 E972-0053 available by request