K781-2089 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K781-2089 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K781-2089 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-2089
3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)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

K781-2089

Molecular Formula

C37H40N4O4 (C37 H40 N4 O4)

Compound Name

3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

IUPAC name

3-(4-tert-butylbenzamido)-N-[(4-methoxyphenyl)methyl]-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

CC(C)(C)c(cc1)ccc1C(Nc(cc(cc1)C(NCc(cc2)ccc2OC)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C37H40N4O4/c1-37(2,3)29-13-10-26(11-14-29)36(44)39-31-19-27(35(43)38-20-24-8-15-30(45-4)16-9-24)12-17-33(31)40-21-25-18-28(23-40)32-6-5-7-34(42)41(32)22-25/h5-17,19,25,28H,18,20-23H2,1-4H3,(H,38,43)(H,39,44)

InChI Key

UGOVENYNFLPXSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093997

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

604.75

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.685

Distribution Coefficient, logD

6.477

Water Solubility, LogSw

-5.58

Polar Surface Area

73.439

Acid Dissociation Constant (pKa)

7.61

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.40

K781-2089 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K781-2089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-2089?
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What is the minimum amount of K781-2089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-2089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-2089
  • 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 K781-2089 available by request