K781-1669 Screening compound: N~1~-[5-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3-(trifluoromethyl)benzamide

K781-1669 Screening compound: N~1~-[5-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3-(trifluoromethyl)benzamide
K781-1669 Screening compound: N~1~-[5-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3-(trifluoromethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1669
N~1~-[5-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3-(trifluoromethyl)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

K781-1669

Molecular Formula

C37H36F3N5O4 (C37 H36 F3 N5 O4)

Compound Name

N~1~-[5-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3-(trifluoromethyl)benzamide

IUPAC name

N-{5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}phenyl}-3-(trifluoromethyl)benzamide

SMILES

COc(cccc1)c1N(CC1)CCN1C(c(cc1)cc(NC(c2cccc(C(F)(F)F)c2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C37H36F3N5O4/c1-49-33-10-3-2-8-32(33)42-14-16-43(17-15-42)36(48)26-12-13-31(29(20-26)41-35(47)25-6-4-7-28(19-25)37(38,39)40)44-21-24-18-27(23-44)30-9-5-11-34(46)45(30)22-24/h2-13,19-20,24,27H,14-18,21-23H2,1H3,(H,41,47)

InChI Key

ZFCAZTYEWHQDFW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093893

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

671.72

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.679

Distribution Coefficient, logD

5.558

Water Solubility, LogSw

-5.58

Polar Surface Area

68.720

Acid Dissociation Constant (pKa)

7.89

Base Dissociation Constant (pKb)

5.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.40

K781-1669 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 K781-1669 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1669?
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What is the minimum amount of K781-1669 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1669
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1669
  • 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 K781-1669 available by request