E972-0089 Screening compound: N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-3-(propylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

E972-0089 Screening compound: N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-3-(propylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
E972-0089 Screening compound: N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-3-(propylsulfanyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E972-0089
N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-3-(propylsulfanyl)-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

E972-0089

Molecular Formula

C25H30N4O3S (C25 H30 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCCSC1=NC(CC2)(CCN2C(Nc2cc(OC)ccc2)=O)N=C1c(cc1)ccc1OC

InChI

InChI=1S/C25H30N4O3S/c1-4-16-33-23-22(18-8-10-20(31-2)11-9-18)27-25(28-23)12-14-29(15-13-25)24(30)26-19-6-5-7-21(17-19)32-3/h5-11,17H,4,12-16H2,1-3H3,(H,26,30)

InChI Key

DYHPOGJFGPWIGI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27095050

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.069

Distribution Coefficient, logD

4.069

Water Solubility, LogSw

-4.07

Polar Surface Area

57.717

Acid Dissociation Constant (pKa)

13.05

Base Dissociation Constant (pKb)

-0.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

E972-0089 in Drug Discovery

Included in Screening Libraries

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

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 E972-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E972-0089?
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What is the minimum amount of E972-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E972-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E972-0089
  • 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 E972-0089 available by request