K786-9251 Screening compound: (1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-{3-[4-(4-fluorophenyl)piperazino]propyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

K786-9251 Screening compound: (1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-{3-[4-(4-fluorophenyl)piperazino]propyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
K786-9251 Screening compound: (1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-{3-[4-(4-fluorophenyl)piperazino]propyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-9251
(1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-{3-[4-(4-fluorophenyl)piperazino]propyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-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

K786-9251

Molecular Formula

C29H32ClFN4O3 (C29 H32 ClFN4 O3)

Compound Name

(1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-{3-[4-(4-fluorophenyl)piperazino]propyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

IUPAC name

(5S7R)-3-[(2-chlorophenyl)methyl]-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxamide

SMILES

O=C(C([C@@H]1C(N(Cc(cccc2)c2Cl)C2)=O)[C@@H]3O[C@@]12C=C3)NCCCN(CC1)CCN1c(cc1)ccc1F

InChI

InChI=1S/C29H32ClFN4O3/c30-23-5-2-1-4-20(23)18-35-19-29-11-10-24(38-29)25(26(29)28(35)37)27(36)32-12-3-13-33-14-16-34(17-15-33)22-8-6-21(31)7-9-22/h1-2,4-11,24-26H,3,12-19H2,(H,32,36)/t24-,25?,26+,29+/m1/s1

InChI Key

BLDBSEFIDKRCJK-CLBFAXSBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.05

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.231

Distribution Coefficient, logD

2.645

Water Solubility, LogSw

-3.57

Polar Surface Area

56.045

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

7.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

44.80

K786-9251 in Drug Discovery

Included in Screening Libraries

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 K786-9251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-9251?
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What is the minimum amount of K786-9251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-9251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-9251
  • 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 K786-9251 available by request