K781-1717 Screening compound: methyl 2-[(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]benzoate

K781-1717 Screening compound: methyl 2-[(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]benzoate
K781-1717 Screening compound: methyl 2-[(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]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1717
methyl 2-[(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]benzoate

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

K781-1717

Molecular Formula

C34H29F3N4O5 (C34 H29 F3 N4 O5)

Compound Name

methyl 2-[(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]benzoate

IUPAC name

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

SMILES

COC(c(cccc1)c1NC(c(cc1)cc(NC(c2cccc(C(F)(F)F)c2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C34H29F3N4O5/c1-46-33(45)25-8-2-3-9-26(25)38-32(44)22-12-13-29(27(16-22)39-31(43)21-6-4-7-24(15-21)34(35,36)37)40-17-20-14-23(19-40)28-10-5-11-30(42)41(28)18-20/h2-13,15-16,20,23H,14,17-19H2,1H3,(H,38,44)(H,39,43)

InChI Key

GSLCYUKJJIQJJP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093920

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

630.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.969

Distribution Coefficient, logD

5.049

Water Solubility, LogSw

-5.73

Polar Surface Area

85.049

Acid Dissociation Constant (pKa)

6.54

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.50

K781-1717 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 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

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

References: we are preparing a list of scientific research reports with K781-1717 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1717?
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What is the minimum amount of K781-1717 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1717
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1717
  • 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 K781-1717 available by request