K813-0066 Screening compound: 11-(1,3-benzodioxol-5-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

K813-0066 Screening compound: 11-(1,3-benzodioxol-5-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
K813-0066 Screening compound: 11-(1,3-benzodioxol-5-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K813-0066
11-(1,3-benzodioxol-5-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

K813-0066

Molecular Formula

C24H20N2O3S (C24 H20 N2 O3 S)

Compound Name

11-(1,3-benzodioxol-5-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(2H-13-benzodioxol-5-yl)-14-(thiophen-2-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

O=C(CC(C1)c2cccs2)C2=C1Nc(cccc1)c1NC2c(cc1)cc2c1OCO2

InChI

InChI=1S/C24H20N2O3S/c27-19-11-15(22-6-3-9-30-22)10-18-23(19)24(26-17-5-2-1-4-16(17)25-18)14-7-8-20-21(12-14)29-13-28-20/h1-9,12,15,24-26H,10-11,13H2

InChI Key

FFDFHBDPONJRKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02105327

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.878

Distribution Coefficient, logD

4.866

Water Solubility, LogSw

-4.89

Polar Surface Area

54.610

Acid Dissociation Constant (pKa)

8.95

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.80

K813-0066 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K813-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0066?
Check Price and Availability of K813-0066, 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 K813-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0066
  • 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 K813-0066 available by request