SA12-0447 Screening compound: 12-[(3-FLUORO-4-PYRIDYL)METHYL]-4-ISOBUTYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE

SA12-0447 Screening compound: 12-[(3-FLUORO-4-PYRIDYL)METHYL]-4-ISOBUTYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE
SA12-0447 Screening compound: 12-[(3-FLUORO-4-PYRIDYL)METHYL]-4-ISOBUTYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE alternative view

Chemical Structure Depiction of ChemDiv screening compound SA12-0447
12-[(3-FLUORO-4-PYRIDYL)METHYL]-4-ISOBUTYL-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

SA12-0447

Molecular Formula

C18H24FN5 (C18 H24 FN5)

Compound Name

12-[(3-FLUORO-4-PYRIDYL)METHYL]-4-ISOBUTYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIENE

IUPAC name

12-[(3-fluoropyridin-4-yl)methyl]-4-(2-methylpropyl)-35612-tetraazatricyclo[7.2.1.0^{37}]dodeca-46-diene

SMILES

n12c(nnc1CC(C)C)C[C@H]1N(Cc3c(F)cncc3)[C@@H](C2)CC1

InChI

InChI=1S/C18H24FN5/c1-12(2)7-17-21-22-18-8-14-3-4-15(11-24(17)18)23(14)10-13-5-6-20-9-16(13)19/h5-6,9,12,14-15H,3-4,7-8,10-11H2,1-2H3

InChI Key

GHDOIKDHDZRELP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32233571

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.606

Distribution Coefficient, logD

1.605

Water Solubility, LogSw

-0.90

Polar Surface Area

38.705

Acid Dissociation Constant (pKa)

19.98

Base Dissociation Constant (pKb)

-4.05

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

SA12-0447 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA12-0447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA12-0447?
Check Price and Availability of SA12-0447, 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 SA12-0447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA12-0447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA12-0447
  • 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 SA12-0447 available by request