K813-0046 Screening compound: 11-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

K813-0046 Screening compound: 11-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
K813-0046 Screening compound: 11-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-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 K813-0046
11-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-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

K813-0046

Molecular Formula

C27H25ClN2O3 (C27 H25 ClN2 O3)

Compound Name

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

IUPAC name

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

SMILES

COc(ccc(C(C1)CC(Nc(cccc2)c2NC2c3cccc(Cl)c3)=C2C1=O)c1)c1OC

InChI

InChI=1S/C27H25ClN2O3/c1-32-24-11-10-16(15-25(24)33-2)18-13-22-26(23(31)14-18)27(17-6-5-7-19(28)12-17)30-21-9-4-3-8-20(21)29-22/h3-12,15,18,27,29-30H,13-14H2,1-2H3

InChI Key

RAFBYHAWWPKEAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02105265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.96

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.475

Distribution Coefficient, logD

5.459

Water Solubility, LogSw

-6.21

Polar Surface Area

51.737

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

7.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

K813-0046 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K813-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0046?
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What is the minimum amount of K813-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0046
  • 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 K813-0046 available by request