K813-0011 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

K813-0011 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
K813-0011 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-hydroxy-4-methoxyphenyl)-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 K813-0011
3-(3,4-dimethoxyphenyl)-11-(3-hydroxy-4-methoxyphenyl)-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

K813-0011

Molecular Formula

C28H28N2O5 (C28 H28 N2 O5)

Compound Name

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

IUPAC name

14-(34-dimethoxyphenyl)-10-(3-hydroxy-4-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc(ccc(C1Nc(cccc2)c2NC(CC(C2)c(cc3)cc(OC)c3OC)=C1C2=O)c1)c1O

InChI

InChI=1S/C28H28N2O5/c1-33-24-10-9-17(13-22(24)31)28-27-21(29-19-6-4-5-7-20(19)30-28)12-18(14-23(27)32)16-8-11-25(34-2)26(15-16)35-3/h4-11,13,15,18,28-31H,12,14H2,1-3H3

InChI Key

MPTQTIYSHCTNCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.280

Distribution Coefficient, logD

4.255

Water Solubility, LogSw

-4.10

Polar Surface Area

75.916

Acid Dissociation Constant (pKa)

8.62

Base Dissociation Constant (pKb)

1.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

K813-0011 in Drug Discovery

Included in Screening Libraries

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K813-0011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0011?
Check Price and Availability of K813-0011, 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 K813-0011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0011
  • 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 K813-0011 available by request