C726-1561 Screening compound: (6E)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(piperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C726-1561 Screening compound: (6E)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(piperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
C726-1561 Screening compound: (6E)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(piperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C726-1561
(6E)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(piperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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

C726-1561

Molecular Formula

C23H23ClN6O2S (C23 H23 ClN6 O2 S)

Compound Name

(6E)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(piperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6E)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(piperidin-1-yl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

N=C(/C1=C\c2cccn2CCOc(cc2)ccc2Cl)N2N=C(N3CCCCC3)SC2=NC1=O

InChI

InChI=1S/C23H23ClN6O2S/c24-16-6-8-18(9-7-16)32-14-13-28-12-4-5-17(28)15-19-20(25)30-22(26-21(19)31)33-23(27-30)29-10-2-1-3-11-29/h4-9,12,15,25H,1-3,10-11,13-14H2

InChI Key

KSLSGPDZRXTGPD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14788475

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.99

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.221

Distribution Coefficient, logD

0.782

Water Solubility, LogSw

-4.58

Polar Surface Area

67.521

Acid Dissociation Constant (pKa)

27.86

Base Dissociation Constant (pKb)

10.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

C726-1561 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C726-1561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C726-1561?
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What is the minimum amount of C726-1561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C726-1561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C726-1561
  • 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 C726-1561 available by request