K781-0693 Screening compound: 2-bromo-N~1~-[5-[(3,4-difluoroanilino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-5-methoxybenzamide

K781-0693 Screening compound: 2-bromo-N~1~-[5-[(3,4-difluoroanilino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-5-methoxybenzamide
K781-0693 Screening compound: 2-bromo-N~1~-[5-[(3,4-difluoroanilino)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 K781-0693
2-bromo-N~1~-[5-[(3,4-difluoroanilino)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

K781-0693

Molecular Formula

C32H27BrF2N4O4 (C32 H27 BrF2 N4 O4)

Compound Name

2-bromo-N~1~-[5-[(3,4-difluoroanilino)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-(34-difluorophenyl)-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(Nc(cc3)cc(F)c3F)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)c1Br

InChI

InChI=1S/C32H27BrF2N4O4/c1-43-22-7-8-24(33)23(14-22)32(42)37-27-12-19(31(41)36-21-6-9-25(34)26(35)13-21)5-10-29(27)38-15-18-11-20(17-38)28-3-2-4-30(40)39(28)16-18/h2-10,12-14,18,20H,11,15-17H2,1H3,(H,36,41)(H,37,42)

InChI Key

XSMSYOWYPDOSBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111821

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

649.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.219

Distribution Coefficient, logD

5.475

Water Solubility, LogSw

-5.50

Polar Surface Area

72.117

Acid Dissociation Constant (pKa)

6.74

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.90

K781-0693 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 K781-0693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0693?
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What is the minimum amount of K781-0693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0693
  • 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 K781-0693 available by request