SA12-0680 Screening compound: 12-(BUTYLSULFONYL)-4-(2-METHOXYETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE

SA12-0680 Screening compound: 12-(BUTYLSULFONYL)-4-(2-METHOXYETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE
SA12-0680 Screening compound: 12-(BUTYLSULFONYL)-4-(2-METHOXYETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE alternative view

Chemical Structure Depiction of ChemDiv screening compound SA12-0680
12-(BUTYLSULFONYL)-4-(2-METHOXYETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE

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

SA12-0680

Molecular Formula

C15H26N4O3S (C15 H26 N4 O3 S)

Compound Name

12-(BUTYLSULFONYL)-4-(2-METHOXYETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE

IUPAC name

12-(butane-1-sulfonyl)-4-(2-methoxyethyl)-35612-tetraazatricyclo[7.2.1.0^{37}]dodeca-46-diene

SMILES

n12c(nnc1CCOC)C[C@H]1N(S(=O)(=O)CCCC)[C@@H](C2)CC1

InChI

InChI=1S/C15H26N4O3S/c1-3-4-9-23(20,21)19-12-5-6-13(19)11-18-14(7-8-22-2)16-17-15(18)10-12/h12-13H,3-11H2,1-2H3

InChI Key

JYBLLZOJOCHPDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32000627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.018

Distribution Coefficient, logD

0.018

Water Solubility, LogSw

-1.33

Polar Surface Area

66.897

Acid Dissociation Constant (pKa)

20.57

Base Dissociation Constant (pKb)

3.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

86.67

SA12-0680 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system

References: we are preparing a list of scientific research reports with SA12-0680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA12-0680?
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What is the minimum amount of SA12-0680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA12-0680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA12-0680
  • 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 SA12-0680 available by request