K784-8697 Screening compound: 3-{[(4-chloroanilino)carbonyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide

K784-8697 Screening compound: 3-{[(4-chloroanilino)carbonyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide
K784-8697 Screening compound: 3-{[(4-chloroanilino)carbonyl]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 K784-8697
3-{[(4-chloroanilino)carbonyl]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

K784-8697

Molecular Formula

C33H32ClN5O3 (C33 H32 ClN5 O3)

Compound Name

3-{[(4-chloroanilino)carbonyl]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-{[(4-chlorophenyl)carbamoyl]amino}-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(NC(Nc(cc2)ccc2Cl)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)NCCc1ccccc1

InChI

InChI=1S/C33H32ClN5O3/c34-26-10-12-27(13-11-26)36-33(42)37-28-18-24(32(41)35-16-15-22-5-2-1-3-6-22)9-14-30(28)38-19-23-17-25(21-38)29-7-4-8-31(40)39(29)20-23/h1-14,18,23,25H,15-17,19-21H2,(H,35,41)(H2,36,37,42)

InChI Key

KBKXDJONNSMBAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15099238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

582.1

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.890

Distribution Coefficient, logD

5.889

Water Solubility, LogSw

-6.13

Polar Surface Area

74.949

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.20

K784-8697 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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:
  • Cancer
  • 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 K784-8697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-8697?
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What is the minimum amount of K784-8697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-8697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-8697
  • 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 K784-8697 available by request