K781-1272 Screening compound: 2,6-difluoro-N~1~-[5-{[(2-methoxyethyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]benzamide

K781-1272 Screening compound: 2,6-difluoro-N~1~-[5-{[(2-methoxyethyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]benzamide
K781-1272 Screening compound: 2,6-difluoro-N~1~-[5-{[(2-methoxyethyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1272
2,6-difluoro-N~1~-[5-{[(2-methoxyethyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]benzamide

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

K781-1272

Molecular Formula

C28H28F2N4O4 (C28 H28 F2 N4 O4)

Compound Name

2,6-difluoro-N~1~-[5-{[(2-methoxyethyl)amino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]benzamide

IUPAC name

3-(26-difluorobenzamido)-N-(2-methoxyethyl)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

COCCNC(c(cc1)cc(NC(c(c(F)ccc2)c2F)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C28H28F2N4O4/c1-38-11-10-31-27(36)18-8-9-24(22(13-18)32-28(37)26-20(29)4-2-5-21(26)30)33-14-17-12-19(16-33)23-6-3-7-25(35)34(23)15-17/h2-9,13,17,19H,10-12,14-16H2,1H3,(H,31,36)(H,32,37)

InChI Key

OZMVAZDPPNSQAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02653098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.55

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

3.696

Distribution Coefficient, logD

2.117

Water Solubility, LogSw

-4.43

Polar Surface Area

74.351

Acid Dissociation Constant (pKa)

5.83

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.10

K781-1272 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with K781-1272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1272?
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What is the minimum amount of K781-1272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1272
  • 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 K781-1272 available by request