K781-1677 Screening compound: N~1~-[2-(methylsulfanyl)phenyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide

K781-1677 Screening compound: N~1~-[2-(methylsulfanyl)phenyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide
K781-1677 Screening compound: N~1~-[2-(methylsulfanyl)phenyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1677
N~1~-[2-(methylsulfanyl)phenyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}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

K781-1677

Molecular Formula

C33H29F3N4O3S (C33 H29 F3 N4 O3 S)

Compound Name

N~1~-[2-(methylsulfanyl)phenyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide

IUPAC name

N-[2-(methylsulfanyl)phenyl]-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[3-(trifluoromethyl)benzamido]benzamide

SMILES

CSc(cccc1)c1NC(c(cc1)cc(NC(c2cc(C(F)(F)F)ccc2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C33H29F3N4O3S/c1-44-29-10-3-2-8-25(29)37-32(43)22-12-13-28(26(16-22)38-31(42)21-6-4-7-24(15-21)33(34,35)36)39-17-20-14-23(19-39)27-9-5-11-30(41)40(27)18-20/h2-13,15-16,20,23H,14,17-19H2,1H3,(H,37,43)(H,38,42)

InChI Key

GAAUJOXKCQKHCV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093901

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

618.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.300

Distribution Coefficient, logD

5.380

Water Solubility, LogSw

-5.74

Polar Surface Area

63.876

Acid Dissociation Constant (pKa)

6.54

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.20

K781-1677 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 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
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K781-1677 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1677?
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What is the minimum amount of K781-1677 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1677
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1677
  • 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 K781-1677 available by request