K781-1716 Screening compound: methyl 2-{[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}benzoate

K781-1716 Screening compound: methyl 2-{[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}benzoate
K781-1716 Screening compound: methyl 2-{[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}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1716
methyl 2-{[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}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

K781-1716

Molecular Formula

C36H30N4O7 (C36 H30 N4 O7)

Compound Name

methyl 2-{[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}benzoate

IUPAC name

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

SMILES

COC(c(cccc1)c1NC(c(cc1)cc(NC(C2=Cc(cccc3)c3OC2=O)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C36H30N4O7/c1-46-35(44)25-8-3-4-9-27(25)37-33(42)23-13-14-30(39-18-21-15-24(20-39)29-10-6-12-32(41)40(29)19-21)28(17-23)38-34(43)26-16-22-7-2-5-11-31(22)47-36(26)45/h2-14,16-17,21,24H,15,18-20H2,1H3,(H,37,42)(H,38,43)

InChI Key

HKGJGKBIWBIDRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05025135

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

630.66

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.022

Distribution Coefficient, logD

3.378

Water Solubility, LogSw

-4.65

Polar Surface Area

105.971

Acid Dissociation Constant (pKa)

5.77

Base Dissociation Constant (pKb)

0.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.40

K781-1716 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with K781-1716 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1716?
Check Price and Availability of K781-1716, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K781-1716 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1716
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1716
  • 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 K781-1716 available by request