E613-0055 Screening compound: 2-{[5-(1,3-BENZODIOXOL-5-YL)-3-ISOXAZOLYL]METHOXY}-1-[(1R,5S)-1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCT-6-YL]-1-ETHANONE

E613-0055 Screening compound: 2-{[5-(1,3-BENZODIOXOL-5-YL)-3-ISOXAZOLYL]METHOXY}-1-[(1R,5S)-1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCT-6-YL]-1-ETHANONE
E613-0055 Screening compound: 2-{[5-(1,3-BENZODIOXOL-5-YL)-3-ISOXAZOLYL]METHOXY}-1-[(1R,5S)-1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCT-6-YL]-1-ETHANONE alternative view

Chemical Structure Depiction of ChemDiv screening compound E613-0055
2-{[5-(1,3-BENZODIOXOL-5-YL)-3-ISOXAZOLYL]METHOXY}-1-[(1R,5S)-1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCT-6-YL]-1-ETHANONE

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

E613-0055

Molecular Formula

C23H28N2O5 (C23 H28 N2 O5)

Compound Name

2-{[5-(1,3-BENZODIOXOL-5-YL)-3-ISOXAZOLYL]METHOXY}-1-[(1R,5S)-1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCT-6-YL]-1-ETHANONE

IUPAC name

n/a

SMILES

C[C@](C1)(C2)CC(C)(C)C[C@H]1N2C(COCc1noc(-c(cc2)cc3c2OCO3)c1)=O

InChI

InChI=1S/C23H28N2O5/c1-22(2)8-17-9-23(3,12-22)13-25(17)21(26)11-27-10-16-7-19(30-24-16)15-4-5-18-20(6-15)29-14-28-18/h4-7,17H,8-14H2,1-3H3/t17-,23-/m1/s1

InChI Key

LKYPWXZSPMBDCS-UZUQRXQVSA-N

MDL Number (MFCD)

MFCD14903991

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.737

Distribution Coefficient, logD

3.737

Water Solubility, LogSw

-4.09

Polar Surface Area

63.625

Acid Dissociation Constant (pKa)

21.79

Base Dissociation Constant (pKb)

-0.51

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.50

E613-0055 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E613-0055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E613-0055?
Check Price and Availability of E613-0055, 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 E613-0055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E613-0055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E613-0055
  • 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 E613-0055 available by request