4554-1841 Screening compound: 2-(2-{4-[2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

4554-1841 Screening compound: 2-(2-{4-[2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
4554-1841 Screening compound: 2-(2-{4-[2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-1841
2-(2-{4-[2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-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

4554-1841

Molecular Formula

C30H35N3O4 (C30 H35 N3 O4)

Compound Name

2-(2-{4-[2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

IUPAC name

3-[2-(4-{2-hydroxy-3-[2-(propan-2-yl)phenoxy]propyl}piperazin-1-yl)ethyl]-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaene-24-dione

SMILES

CC(C)c(cccc1)c1OCC(CN1CCN(CCN(C(c2c3c4cccc3ccc2)=O)C4=O)CC1)O

InChI

InChI=1S/C30H35N3O4/c1-21(2)24-9-3-4-12-27(24)37-20-23(34)19-32-15-13-31(14-16-32)17-18-33-29(35)25-10-5-7-22-8-6-11-26(28(22)25)30(33)36/h3-12,21,23,34H,13-20H2,1-2H3/t23-/m0/s1

InChI Key

ANJWGYQQGXYHGI-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03230968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.554

Distribution Coefficient, logD

4.477

Water Solubility, LogSw

-4.77

Polar Surface Area

60.560

Acid Dissociation Constant (pKa)

16.26

Base Dissociation Constant (pKb)

6.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

4554-1841 in Drug Discovery

Included in Screening Libraries

Human GPCR Annotated Library (5539 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4554-1841 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-1841?
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What is the minimum amount of 4554-1841 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-1841
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-1841
  • 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 4554-1841 available by request