S572-0655 Screening compound: [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl](tetrahydro-2H-pyran-4-yl)methanone

S572-0655 Screening compound: [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl](tetrahydro-2H-pyran-4-yl)methanone
S572-0655 Screening compound: [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl](tetrahydro-2H-pyran-4-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0655
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl](tetrahydro-2H-pyran-4-yl)methanone

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

S572-0655

Molecular Formula

C21H22FN3O2 (C21 H22 FN3 O2)

Compound Name

[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl](tetrahydro-2H-pyran-4-yl)methanone

IUPAC name

(1R9S)-5-(4-fluorophenyl)-12-(oxane-4-carbonyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene

SMILES

O=C(C1CCOCC1)N([C@H](CC1)C2)[C@@H]1c1c2nc(-c(cc2)ccc2F)nc1

InChI

InChI=1S/C21H22FN3O2/c22-15-3-1-13(2-4-15)20-23-12-17-18(24-20)11-16-5-6-19(17)25(16)21(26)14-7-9-27-10-8-14/h1-4,12,14,16,19H,5-11H2/t16-,19-/m0/s1

InChI Key

VZWWJFIKVQZKFH-LPHOPBHVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.851

Distribution Coefficient, logD

2.851

Water Solubility, LogSw

-2.87

Polar Surface Area

43.734

Acid Dissociation Constant (pKa)

18.42

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.62

S572-0655 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 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)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Structure:
  • Pool
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S572-0655 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0655?
Check Price and Availability of S572-0655, 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 S572-0655 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0655
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0655
  • 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 S572-0655 available by request