E697-0161 Screening compound: 8-(2H-1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

E697-0161 Screening compound: 8-(2H-1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
E697-0161 Screening compound: 8-(2H-1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E697-0161
8-(2H-1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

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

E697-0161

Molecular Formula

C23H23N3O4 (C23 H23 N3 O4)

Compound Name

8-(2H-1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

IUPAC name

8-(2H-13-benzodioxole-5-carbonyl)-3-(34-dimethylphenyl)-148-triazaspiro[4.5]dec-3-en-2-one

SMILES

Cc(cc1)c(C)cc1C1=NC(CC2)(CCN2C(c(cc2)cc3c2OCO3)=O)NC1=O

InChI

InChI=1S/C23H23N3O4/c1-14-3-4-16(11-15(14)2)20-21(27)25-23(24-20)7-9-26(10-8-23)22(28)17-5-6-18-19(12-17)30-13-29-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,25,27)

InChI Key

QJYLXSQUQQEDEQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14910556

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.880

Distribution Coefficient, logD

2.879

Water Solubility, LogSw

-3.24

Polar Surface Area

67.353

Acid Dissociation Constant (pKa)

10.08

Base Dissociation Constant (pKb)

-3.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

E697-0161 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 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

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E697-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E697-0161?
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What is the minimum amount of E697-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E697-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E697-0161
  • 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 E697-0161 available by request