K781-1951 Screening compound: 11-(2-amino-4-{[4-(3-chlorophenyl)piperazino]carbonyl}phenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

K781-1951 Screening compound: 11-(2-amino-4-{[4-(3-chlorophenyl)piperazino]carbonyl}phenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
K781-1951 Screening compound: 11-(2-amino-4-{[4-(3-chlorophenyl)piperazino]carbonyl}phenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1951
11-(2-amino-4-{[4-(3-chlorophenyl)piperazino]carbonyl}phenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-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

K781-1951

Molecular Formula

C28H30ClN5O2 (C28 H30 ClN5 O2)

Compound Name

11-(2-amino-4-{[4-(3-chlorophenyl)piperazino]carbonyl}phenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

IUPAC name

11-{2-amino-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl}-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-6-one

SMILES

Nc(cc(cc1)C(N(CC2)CCN2c2cccc(Cl)c2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O

InChI

InChI=1S/C28H30ClN5O2/c29-22-3-1-4-23(15-22)31-9-11-32(12-10-31)28(36)20-7-8-26(24(30)14-20)33-16-19-13-21(18-33)25-5-2-6-27(35)34(25)17-19/h1-8,14-15,19,21H,9-13,16-18,30H2

InChI Key

DSYDNHSCHUUQCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.03

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.785

Distribution Coefficient, logD

3.785

Water Solubility, LogSw

-4.34

Polar Surface Area

59.094

Acid Dissociation Constant (pKa)

19.63

Base Dissociation Constant (pKb)

7.38

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.70

K781-1951 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K781-1951 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1951?
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What is the minimum amount of K781-1951 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1951
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1951
  • 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 K781-1951 available by request