K781-0865 Screening compound: ethyl 4-{[3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

K781-0865 Screening compound: ethyl 4-{[3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
K781-0865 Screening compound: ethyl 4-{[3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-0865
ethyl 4-{[3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

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

K781-0865

Molecular Formula

C37H45N5O5 (C37 H45 N5 O5)

Compound Name

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

IUPAC name

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

SMILES

CCOC(N(CC1)CCC1NC(c(cc1)cc(NC(c2ccc(C(C)(C)C)cc2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C37H45N5O5/c1-5-47-36(46)40-17-15-29(16-18-40)38-35(45)26-11-14-32(30(20-26)39-34(44)25-9-12-28(13-10-25)37(2,3)4)41-21-24-19-27(23-41)31-7-6-8-33(43)42(31)22-24/h6-14,20,24,27,29H,5,15-19,21-23H2,1-4H3,(H,38,45)(H,39,44)

InChI Key

FHNNBHYNCJVBJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

639.79

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.089

Distribution Coefficient, logD

5.881

Water Solubility, LogSw

-5.43

Polar Surface Area

88.401

Acid Dissociation Constant (pKa)

7.61

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.90

K781-0865 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Aurora A-B Kinases Targeted Library (9426 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
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K781-0865 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0865?
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What is the minimum amount of K781-0865 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0865
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0865
  • 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 K781-0865 available by request