K781-3542 Screening compound: {N}-[5-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}-2-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)phenyl]-4-methoxybenzenesulfonamide

K781-3542 Screening compound: {N}-[5-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}-2-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)phenyl]-4-methoxybenzenesulfonamide
K781-3542 Screening compound: {N}-[5-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}-2-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)phenyl]-4-methoxybenzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-3542
{N}-[5-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}-2-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)phenyl]-4-methoxybenzenesulfonamide

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

K781-3542

Molecular Formula

C35H36ClN5O5S (C35 H36 ClN5 O5 S)

Compound Name

{N}-[5-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}-2-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)phenyl]-4-methoxybenzenesulfonamide

IUPAC name

N-{5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}phenyl}-4-methoxybenzene-1-sulfonamide

SMILES

COc(cc1)ccc1S(Nc(cc(cc1)C(N(CC2)CCN2c2cccc(Cl)c2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)(=O)=O

InChI

InChI=1S/C35H36ClN5O5S/c1-46-29-9-11-30(12-10-29)47(44,45)37-31-19-25(35(43)39-16-14-38(15-17-39)28-5-2-4-27(36)20-28)8-13-33(31)40-21-24-18-26(23-40)32-6-3-7-34(42)41(32)22-24/h2-13,19-20,24,26,37H,14-18,21-23H2,1H3

InChI Key

JSKOJQRVDIKPES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

674.22

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.177

Distribution Coefficient, logD

4.657

Water Solubility, LogSw

-5.69

Polar Surface Area

86.493

Acid Dissociation Constant (pKa)

7.04

Base Dissociation Constant (pKb)

4.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.43

K781-3542 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 K781-3542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-3542?
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What is the minimum amount of K781-3542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-3542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-3542
  • 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 K781-3542 available by request