K781-0389 Screening compound: 2-bromo-N~1~-[5-{[(3-chlorobenzyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-5-methoxybenzamide

K781-0389 Screening compound: 2-bromo-N~1~-[5-{[(3-chlorobenzyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-5-methoxybenzamide
K781-0389 Screening compound: 2-bromo-N~1~-[5-{[(3-chlorobenzyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-5-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-0389
2-bromo-N~1~-[5-{[(3-chlorobenzyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-5-methoxybenzamide

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

K781-0389

Molecular Formula

C33H30BrClN4O4 (C33 H30 BrClN4 O4)

Compound Name

2-bromo-N~1~-[5-{[(3-chlorobenzyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-5-methoxybenzamide

IUPAC name

3-(2-bromo-5-methoxybenzamido)-N-[(3-chlorophenyl)methyl]-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

COc(cc1)cc(C(Nc(cc(cc2)C(NCc3cc(Cl)ccc3)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)c1Br

InChI

InChI=1S/C33H30BrClN4O4/c1-43-25-9-10-27(34)26(15-25)33(42)37-28-14-22(32(41)36-16-20-4-2-5-24(35)13-20)8-11-30(28)38-17-21-12-23(19-38)29-6-3-7-31(40)39(29)18-21/h2-11,13-15,21,23H,12,16-19H2,1H3,(H,36,41)(H,37,42)

InChI Key

YTXVRMKTWJIVRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

661.98

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.226

Distribution Coefficient, logD

5.915

Water Solubility, LogSw

-6.12

Polar Surface Area

73.439

Acid Dissociation Constant (pKa)

7.38

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.20

K781-0389 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K781-0389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0389?
Check Price and Availability of K781-0389, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K781-0389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0389
  • 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 K781-0389 available by request