K781-0862 Screening compound: ethyl 4-{[3-{[(2-oxo-2H-chromen-3-yl)carbonyl]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

K781-0862 Screening compound: ethyl 4-{[3-{[(2-oxo-2H-chromen-3-yl)carbonyl]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
K781-0862 Screening compound: ethyl 4-{[3-{[(2-oxo-2H-chromen-3-yl)carbonyl]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 K781-0862
ethyl 4-{[3-{[(2-oxo-2H-chromen-3-yl)carbonyl]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

K781-0862

Molecular Formula

C36H37N5O7 (C36 H37 N5 O7)

Compound Name

ethyl 4-{[3-{[(2-oxo-2H-chromen-3-yl)carbonyl]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-(2-oxo-2H-chromene-3-amido)-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(C2=Cc(cccc3)c3OC2=O)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C36H37N5O7/c1-2-47-36(46)39-14-12-26(13-15-39)37-33(43)24-10-11-30(40-19-22-16-25(21-40)29-7-5-9-32(42)41(29)20-22)28(18-24)38-34(44)27-17-23-6-3-4-8-31(23)48-35(27)45/h3-11,17-18,22,25-26H,2,12-16,19-21H2,1H3,(H,37,43)(H,38,44)

InChI Key

RLYDDFTXYGAZGB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15141800

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

651.72

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.151

Distribution Coefficient, logD

3.114

Water Solubility, LogSw

-4.24

Polar Surface Area

109.323

Acid Dissociation Constant (pKa)

6.40

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.10

K781-0862 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K781-0862 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0862?
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What is the minimum amount of K781-0862 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0862
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0862
  • 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 K781-0862 available by request