K813-0005 Screening compound: 11-(2,3-dichlorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

K813-0005 Screening compound: 11-(2,3-dichlorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
K813-0005 Screening compound: 11-(2,3-dichlorophenyl)-3-phenyl-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 K813-0005
11-(2,3-dichlorophenyl)-3-phenyl-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

K813-0005

Molecular Formula

C25H20Cl2N2O (C25 H20 Cl2 N2 O)

Compound Name

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

IUPAC name

10-(23-dichlorophenyl)-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

O=C(CC(C1)c2ccccc2)C2=C1Nc(cccc1)c1NC2c1cccc(Cl)c1Cl

InChI

InChI=1S/C25H20Cl2N2O/c26-18-10-6-9-17(24(18)27)25-23-21(28-19-11-4-5-12-20(19)29-25)13-16(14-22(23)30)15-7-2-1-3-8-15/h1-12,16,25,28-29H,13-14H2

InChI Key

ZVNIIVXBILHVGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.35

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.624

Distribution Coefficient, logD

6.613

Water Solubility, LogSw

-6.49

Polar Surface Area

36.477

Acid Dissociation Constant (pKa)

8.98

Base Dissociation Constant (pKb)

0.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

K813-0005 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K813-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0005?
Check Price and Availability of K813-0005, 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 K813-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0005
  • 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 K813-0005 available by request