5969-0090 Screening compound: butyl (1R,5R,6S,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

5969-0090 Screening compound: butyl (1R,5R,6S,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
5969-0090 Screening compound: butyl (1R,5R,6S,7S)-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 5969-0090
butyl (1R,5R,6S,7S)-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

5969-0090

Molecular Formula

C17H25NO4 (C17 H25 NO4)

Compound Name

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

IUPAC name

butyl (5R6S7S)-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(OCCCC)=O)O[C@@H]3C=C1)C2=O

InChI

InChI=1S/C17H25NO4/c1-3-5-9-18-11-17-8-7-12(22-17)13(14(17)15(18)19)16(20)21-10-6-4-2/h7-8,12-14H,3-6,9-11H2,1-2H3/t12-,13+,14-,17+/m1/s1

InChI Key

PVOCUWNFIPNMEB-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

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.040

Distribution Coefficient, logD

3.040

Water Solubility, LogSw

-2.90

Polar Surface Area

45.845

Acid Dissociation Constant (pKa)

13.96

Base Dissociation Constant (pKb)

-3.64

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

76.47

5969-0090 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 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

Therapeutical areas:
  • Nervous system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5969-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5969-0090?
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What is the minimum amount of 5969-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5969-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5969-0090
  • 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 5969-0090 available by request