SA12-0542 Screening compound: 12-[(2,4-DIFLUOROPHENYL)SULFONYL]-4-(METHOXYMETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE

SA12-0542 Screening compound: 12-[(2,4-DIFLUOROPHENYL)SULFONYL]-4-(METHOXYMETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE
SA12-0542 Screening compound: 12-[(2,4-DIFLUOROPHENYL)SULFONYL]-4-(METHOXYMETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE alternative view

Chemical Structure Depiction of ChemDiv screening compound SA12-0542
12-[(2,4-DIFLUOROPHENYL)SULFONYL]-4-(METHOXYMETHYL)-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

SA12-0542

Molecular Formula

C16H18F2N4O3S (C16 H18 F2 N4 O3 S)

Compound Name

12-[(2,4-DIFLUOROPHENYL)SULFONYL]-4-(METHOXYMETHYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE

IUPAC name

12-(24-difluorobenzenesulfonyl)-4-(methoxymethyl)-35612-tetraazatricyclo[7.2.1.0^{37}]dodeca-46-diene

SMILES

S(N1[C@H]2Cn3c(nnc3COC)C[C@@H]1CC2)(c1c(cc(cc1)F)F)(=O)=O

InChI

InChI=1S/C16H18F2N4O3S/c1-25-9-16-20-19-15-7-11-3-4-12(8-21(15)16)22(11)26(23,24)14-5-2-10(17)6-13(14)18/h2,5-6,11-12H,3-4,7-9H2,1H3

InChI Key

GQEBGORUAXZSHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31998280

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.266

Distribution Coefficient, logD

0.266

Water Solubility, LogSw

-2.16

Polar Surface Area

66.812

Acid Dissociation Constant (pKa)

19.69

Base Dissociation Constant (pKb)

3.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

SA12-0542 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA12-0542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA12-0542?
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What is the minimum amount of SA12-0542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA12-0542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA12-0542
  • 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 SA12-0542 available by request