K781-1928 Screening compound: dimethyl 5-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]isophthalate

K781-1928 Screening compound: dimethyl 5-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]isophthalate
K781-1928 Screening compound: dimethyl 5-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]isophthalate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1928
dimethyl 5-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]isophthalate

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

K781-1928

Molecular Formula

C36H31F3N4O7 (C36 H31 F3 N4 O7)

Compound Name

dimethyl 5-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]isophthalate

IUPAC name

13-dimethyl 5-(4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[3-(trifluoromethyl)benzamido]benzamido)benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c(cc2)cc(NC(c3cccc(C(F)(F)F)c3)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C36H31F3N4O7/c1-49-34(47)23-12-24(35(48)50-2)15-27(14-23)40-32(45)22-9-10-30(28(16-22)41-33(46)21-5-3-6-26(13-21)36(37,38)39)42-17-20-11-25(19-42)29-7-4-8-31(44)43(29)18-20/h3-10,12-16,20,25H,11,17-19H2,1-2H3,(H,40,45)(H,41,46)

InChI Key

PPGYLSQRSMDJQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

688.66

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.535

Distribution Coefficient, logD

5.615

Water Solubility, LogSw

-5.84

Polar Surface Area

106.921

Acid Dissociation Constant (pKa)

6.54

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

K781-1928 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

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

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K781-1928 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1928?
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What is the minimum amount of K781-1928 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1928
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1928
  • 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 K781-1928 available by request