K781-1766 Screening compound: ethyl 4-(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)tetrahydro-1(2H)-pyrazinecarboxylate

K781-1766 Screening compound: ethyl 4-(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)tetrahydro-1(2H)-pyrazinecarboxylate
K781-1766 Screening compound: ethyl 4-(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1766
ethyl 4-(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)tetrahydro-1(2H)-pyrazinecarboxylate

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

K781-1766

Molecular Formula

C33H34F3N5O5 (C33 H34 F3 N5 O5)

Compound Name

ethyl 4-(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-(4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[3-(trifluoromethyl)benzamido]benzoyl)piperazine-1-carboxylate

SMILES

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

InChI

InChI=1S/C33H34F3N5O5/c1-2-46-32(45)39-13-11-38(12-14-39)31(44)23-9-10-28(26(17-23)37-30(43)22-5-3-6-25(16-22)33(34,35)36)40-18-21-15-24(20-40)27-7-4-8-29(42)41(27)19-21/h3-10,16-17,21,24H,2,11-15,18-20H2,1H3,(H,37,43)

InChI Key

WYRLYUFRGIMQHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

637.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.581

Distribution Coefficient, logD

4.460

Water Solubility, LogSw

-4.36

Polar Surface Area

80.911

Acid Dissociation Constant (pKa)

7.89

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.40

K781-1766 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with K781-1766 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1766?
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What is the minimum amount of K781-1766 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1766
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1766
  • 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 K781-1766 available by request