K813-0028 Screening compound: 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate

K813-0028 Screening compound: 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
K813-0028 Screening compound: 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K813-0028
4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate

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

K813-0028

Molecular Formula

C27H24N2O3 (C27 H24 N2 O3)

Compound Name

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

IUPAC name

4-{12-oxo-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-10-yl}phenyl acetate

SMILES

CC(Oc1ccc(C2Nc(cccc3)c3NC(CC(C3)c4ccccc4)=C2C3=O)cc1)=O

InChI

InChI=1S/C27H24N2O3/c1-17(30)32-21-13-11-19(12-14-21)27-26-24(28-22-9-5-6-10-23(22)29-27)15-20(16-25(26)31)18-7-3-2-4-8-18/h2-14,20,27-29H,15-16H2,1H3

InChI Key

FZRAUYYWPSUJTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104969

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.761

Distribution Coefficient, logD

4.744

Water Solubility, LogSw

-4.51

Polar Surface Area

57.228

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

1.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

18.50

K813-0028 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 K813-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0028?
Check Price and Availability of K813-0028, 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 K813-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0028
  • 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 K813-0028 available by request