K781-1413 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K781-1413 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K781-1413 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 K781-1413
3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

K781-1413

Molecular Formula

C37H38N4O5 (C37 H38 N4 O5)

Compound Name

3-{[4-(tert-butyl)benzoyl]amino}-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(23-dihydro-14-benzodioxin-6-yl)-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(Nc(cc2)cc3c2OCCO3)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C37H38N4O5/c1-37(2,3)27-10-7-24(8-11-27)35(43)39-29-18-25(36(44)38-28-12-14-32-33(19-28)46-16-15-45-32)9-13-31(29)40-20-23-17-26(22-40)30-5-4-6-34(42)41(30)21-23/h4-14,18-19,23,26H,15-17,20-22H2,1-3H3,(H,38,44)(H,39,43)

InChI Key

NYKBBISRSJCVLR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02653176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

618.73

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.010

Distribution Coefficient, logD

5.445

Water Solubility, LogSw

-5.48

Polar Surface Area

80.397

Acid Dissociation Constant (pKa)

6.97

Base Dissociation Constant (pKb)

-0.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.40

K781-1413 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 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

References: we are preparing a list of scientific research reports with K781-1413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1413?
Check Price and Availability of K781-1413, 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 K781-1413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1413
  • 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 K781-1413 available by request