K784-5585 Screening compound: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide

K784-5585 Screening compound: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide
K784-5585 Screening compound: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K784-5585
3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide

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

K784-5585

Molecular Formula

C34H34N4O6S (C34 H34 N4 O6 S)

Compound Name

3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide

IUPAC name

3-(23-dihydro-14-benzodioxine-6-sulfonamido)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-N-(2-phenylethyl)benzamide

SMILES

O=C(c(cc1)cc(NS(c(cc2)cc3c2OCCO3)(=O)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)NCCc1ccccc1

InChI

InChI=1S/C34H34N4O6S/c39-33-8-4-7-29-26-17-24(21-38(29)33)20-37(22-26)30-11-9-25(34(40)35-14-13-23-5-2-1-3-6-23)18-28(30)36-45(41,42)27-10-12-31-32(19-27)44-16-15-43-31/h1-12,18-19,24,26,36H,13-17,20-22H2,(H,35,40)

InChI Key

KPQTWMKTWJUMGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15098153

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

626.73

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.525

Distribution Coefficient, logD

2.843

Water Solubility, LogSw

-3.93

Polar Surface Area

99.119

Acid Dissociation Constant (pKa)

6.82

Base Dissociation Constant (pKb)

6.18

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.40

K784-5585 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K784-5585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-5585?
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What is the minimum amount of K784-5585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-5585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-5585
  • 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 K784-5585 available by request