SA13-0811 Screening compound: 5-BENZYL-12-(METHYLSULFONYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODEC-6-EN-4-ONE

SA13-0811 Screening compound: 5-BENZYL-12-(METHYLSULFONYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODEC-6-EN-4-ONE
SA13-0811 Screening compound: 5-BENZYL-12-(METHYLSULFONYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODEC-6-EN-4-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound SA13-0811
5-BENZYL-12-(METHYLSULFONYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODEC-6-EN-4-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

SA13-0811

Molecular Formula

C16H20N4O3S (C16 H20 N4 O3 S)

Compound Name

5-BENZYL-12-(METHYLSULFONYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODEC-6-EN-4-ONE

IUPAC name

5-benzyl-12-methanesulfonyl-35612-tetraazatricyclo[7.2.1.0^{37}]dodec-6-en-4-one

SMILES

N12\C(=N/N(C1=O)Cc1ccccc1)\C[C@H]1N(S(=O)(=O)C)[C@@H](C2)CC1

InChI

InChI=1S/C16H20N4O3S/c1-24(22,23)20-13-7-8-14(20)11-18-15(9-13)17-19(16(18)21)10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3

InChI Key

QBDSFEMBAWBHHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32235256

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.903

Distribution Coefficient, logD

0.903

Water Solubility, LogSw

-2.04

Polar Surface Area

65.158

Acid Dissociation Constant (pKa)

22.46

Base Dissociation Constant (pKb)

-4.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

SA13-0811 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA13-0811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA13-0811?
Check Price and Availability of SA13-0811, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SA13-0811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA13-0811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA13-0811
  • 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 SA13-0811 available by request