4644-0582 Screening compound: 5-chloro-2-({[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

4644-0582 Screening compound: 5-chloro-2-({[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
4644-0582 Screening compound: 5-chloro-2-({[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4644-0582
5-chloro-2-({[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-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

4644-0582

Molecular Formula

C21H23Cl2N3O4 (C21 H23 Cl2 N3 O4)

Compound Name

5-chloro-2-({[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

IUPAC name

5-chloro-2-({[(5-chloro-13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-233a477a-hexahydro-1H-isoindole-13-dione

SMILES

C=CCN(CN(C(C1C2CC(Cl)=CC1)=O)C2=O)CN(C(C1C2CC(Cl)=CC1)=O)C2=O

InChI

InChI=1S/C21H23Cl2N3O4/c1-2-7-24(10-25-18(27)14-5-3-12(22)8-16(14)20(25)29)11-26-19(28)15-6-4-13(23)9-17(15)21(26)30/h2-4,14-17H,1,5-11H2

InChI Key

IHOWRWZSZUUKCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00698972

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.34

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.587

Distribution Coefficient, logD

2.034

Water Solubility, LogSw

-3.12

Polar Surface Area

66.206

Acid Dissociation Constant (pKa)

18.54

Base Dissociation Constant (pKb)

7.81

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

52.40

4644-0582 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4644-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4644-0582?
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What is the minimum amount of 4644-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4644-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4644-0582
  • 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 4644-0582 available by request