8013-2388 Screening compound: 26-dimethyl-7-nitro-3-({4-[(13-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

8013-2388 Screening compound: 26-dimethyl-7-nitro-3-({4-[(13-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide
8013-2388 Screening compound: 26-dimethyl-7-nitro-3-({4-[(13-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2388
26-dimethyl-7-nitro-3-({4-[(13-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

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

8013-2388

Molecular Formula

C16H14N8O5S2 (C16 H14 N8 O5 S2)

Compound Name

26-dimethyl-7-nitro-3-({4-[(13-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

IUPAC name

26-dimethyl-7-nitro-3-({4-[(13-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

SMILES

Cc([n-]n12)c(C(Nc(cc3)ccc3S(Nc3nccs3)(=O)=O)=O)[n+]1nc(C)c2[N+]([O-])=O

InChI

InChI=1S/C16H14N8O5S2/c1-9-13(22-20-10(2)15(24(26)27)23(22)19-9)14(25)18-11-3-5-12(6-4-11)31(28,29)21-16-17-7-8-30-16/h3-8H,1-2H3,(H2-,17,18,19,20,21,25)

InChI Key

PPTHJGGARQBDDN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.47

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

1.295

Distribution Coefficient, logD

0.885

Water Solubility, LogSw

-2.48

Polar Surface Area

131.704

Acid Dissociation Constant (pKa)

7.20

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8013-2388 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-2388 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2388?
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What is the minimum amount of 8013-2388 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2388
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2388
  • 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 8013-2388 available by request