4506-0561 Screening compound: 5-(3,4-dimethoxyphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione

4506-0561 Screening compound: 5-(3,4-dimethoxyphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
4506-0561 Screening compound: 5-(3,4-dimethoxyphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4506-0561
5-(3,4-dimethoxyphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione

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

4506-0561

Molecular Formula

C21H29N3O4 (C21 H29 N3 O4)

Compound Name

5-(3,4-dimethoxyphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione

IUPAC name

5-(34-dimethoxyphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-13-dione

SMILES

COc(ccc(C(CC(C1=CNCCN2CCNCC2)=O)CC1=O)c1)c1OC

InChI

InChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22-23H,5-12H2,1-2H3

InChI Key

HCVWQGSVMAEZOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01958698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.381

Distribution Coefficient, logD

-1.071

Water Solubility, LogSw

-1.89

Polar Surface Area

70.561

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

8.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.40

4506-0561 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4506-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4506-0561?
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What is the minimum amount of 4506-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4506-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4506-0561
  • 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 4506-0561 available by request