5969-0089 Screening compound: isobutyl (1S,5S,6R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

5969-0089 Screening compound: isobutyl (1S,5S,6R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
5969-0089 Screening compound: isobutyl (1S,5S,6R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5969-0089
isobutyl (1S,5S,6R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

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

5969-0089

Molecular Formula

C17H25NO4 (C17 H25 NO4)

Compound Name

isobutyl (1S,5S,6R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

IUPAC name

2-methylpropyl (5S6R7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylate

SMILES

CCCCN(C[C@@]1([C@@H]2[C@H]3C(OCC(C)C)=O)O[C@@H]3C=C1)C2=O

InChI

InChI=1S/C17H25NO4/c1-4-5-8-18-10-17-7-6-12(22-17)13(14(17)15(18)19)16(20)21-9-11(2)3/h6-7,11-14H,4-5,8-10H2,1-3H3/t12-,13+,14-,17+/m1/s1

InChI Key

NIFXRUKLZIIAPQ-OEUWWYETSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.991

Distribution Coefficient, logD

2.991

Water Solubility, LogSw

-3.04

Polar Surface Area

45.927

Acid Dissociation Constant (pKa)

13.96

Base Dissociation Constant (pKb)

-3.64

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

76.50

5969-0089 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)

Akt-Targeted Library (14764 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
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5969-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5969-0089?
Check Price and Availability of 5969-0089, 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 5969-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5969-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5969-0089
  • 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 5969-0089 available by request