G596-0029 Screening compound: 7-{2-oxo-2-[4-(2-pyridyl)piperazino]ethyl}-5H-pyrrolo[1,2-a][3,1,6]benzothiadiazocin-6(7H)-one

G596-0029 Screening compound: 7-{2-oxo-2-[4-(2-pyridyl)piperazino]ethyl}-5H-pyrrolo[1,2-a][3,1,6]benzothiadiazocin-6(7H)-one
G596-0029 Screening compound: 7-{2-oxo-2-[4-(2-pyridyl)piperazino]ethyl}-5H-pyrrolo[1,2-a][3,1,6]benzothiadiazocin-6(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G596-0029
7-{2-oxo-2-[4-(2-pyridyl)piperazino]ethyl}-5H-pyrrolo[1,2-a][3,1,6]benzothiadiazocin-6(7H)-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

G596-0029

Molecular Formula

C23H23N5O2S (C23 H23 N5 O2 S)

Compound Name

7-{2-oxo-2-[4-(2-pyridyl)piperazino]ethyl}-5H-pyrrolo[1,2-a][3,1,6]benzothiadiazocin-6(7H)-one

IUPAC name

10-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-7-thia-210-diazatricyclo[9.4.0.0^{26}]pentadeca-1(15)351113-pentaen-9-one

SMILES

O=C(CN(c(cccc1)c1-n1c(SC2)ccc1)C2=O)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C23H23N5O2S/c29-21(26-14-12-25(13-15-26)20-8-3-4-10-24-20)16-28-19-7-2-1-6-18(19)27-11-5-9-23(27)31-17-22(28)30/h1-11H,12-17H2

InChI Key

BHJVQRLNNNPFIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15021809

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.860

Distribution Coefficient, logD

2.851

Water Solubility, LogSw

-3.20

Polar Surface Area

44.471

Acid Dissociation Constant (pKa)

21.54

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

G596-0029 in Drug Discovery

Included in Screening Libraries

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

Macl-GPIb alpha Interaction Library (22969 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular

References: we are preparing a list of scientific research reports with G596-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G596-0029?
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What is the minimum amount of G596-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G596-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G596-0029
  • 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 G596-0029 available by request