K813-0002 Screening compound: 11-[3-(benzyloxy)phenyl]-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

K813-0002 Screening compound: 11-[3-(benzyloxy)phenyl]-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
K813-0002 Screening compound: 11-[3-(benzyloxy)phenyl]-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 K813-0002
11-[3-(benzyloxy)phenyl]-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

K813-0002

Molecular Formula

C34H32N2O4 (C34 H32 N2 O4)

Compound Name

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

IUPAC name

10-[3-(benzyloxy)phenyl]-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)c2NC2c3cc(OCc4ccccc4)ccc3)=C2C1=O)c1)c1OC

InChI

InChI=1S/C34H32N2O4/c1-38-31-16-15-23(20-32(31)39-2)25-18-29-33(30(37)19-25)34(36-28-14-7-6-13-27(28)35-29)24-11-8-12-26(17-24)40-21-22-9-4-3-5-10-22/h3-17,20,25,34-36H,18-19,21H2,1-2H3

InChI Key

NEJJMKHQQYDKKH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.325

Distribution Coefficient, logD

6.309

Water Solubility, LogSw

-5.61

Polar Surface Area

58.965

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

8.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.60

K813-0002 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Eccentric PPI Library (11937 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with K813-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0002?
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What is the minimum amount of K813-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0002
  • 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 K813-0002 available by request