S572-0311 Screening compound: 2,1,3-benzothiadiazol-4-yl [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone

S572-0311 Screening compound: 2,1,3-benzothiadiazol-4-yl [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone
S572-0311 Screening compound: 2,1,3-benzothiadiazol-4-yl [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0311
2,1,3-benzothiadiazol-4-yl [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone

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

S572-0311

Molecular Formula

C16H15N5O2S2 (C16 H15 N5 O2 S2)

Compound Name

2,1,3-benzothiadiazol-4-yl [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone

IUPAC name

(1R9S)-12-(213-benzothiadiazole-4-sulfonyl)-5-methyl-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene

SMILES

Cc1nc(C[C@@H](CC[C@H]23)N2S(c2cccc4nsnc24)(=O)=O)c3cn1

InChI

InChI=1S/C16H15N5O2S2/c1-9-17-8-11-13(18-9)7-10-5-6-14(11)21(10)25(22,23)15-4-2-3-12-16(15)20-24-19-12/h2-4,8,10,14H,5-7H2,1H3/t10-,14+/m1/s1

InChI Key

BEUPKQBRLUBSOE-YGRLFVJLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.890

Distribution Coefficient, logD

1.890

Water Solubility, LogSw

-2.29

Polar Surface Area

73.087

Acid Dissociation Constant (pKa)

17.56

Base Dissociation Constant (pKb)

1.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

S572-0311 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiviral HBV Library (10007 compounds)

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

Natural-Product-Based Library (3730 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Structure:
  • Pool
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S572-0311 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0311?
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What is the minimum amount of S572-0311 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0311
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0311
  • 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 S572-0311 available by request