S572-0659 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](2-methyl-3-pyridyl)methanone

S572-0659 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](2-methyl-3-pyridyl)methanone
S572-0659 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](2-methyl-3-pyridyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0659
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl](2-methyl-3-pyridyl)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

S572-0659

Molecular Formula

C22H19FN4O (C22 H19 FN4 O)

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](2-methyl-3-pyridyl)methanone

IUPAC name

(1R9S)-5-(4-fluorophenyl)-12-(2-methylpyridine-3-carbonyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene

SMILES

Cc(nccc1)c1C(N([C@H](CC1)C2)[C@@H]1c1c2nc(-c(cc2)ccc2F)nc1)=O

InChI

InChI=1S/C22H19FN4O/c1-13-17(3-2-10-24-13)22(28)27-16-8-9-20(27)18-12-25-21(26-19(18)11-16)14-4-6-15(23)7-5-14/h2-7,10,12,16,20H,8-9,11H2,1H3/t16-,20-/m0/s1

InChI Key

MWTHHZIVEXYESF-JXFKEZNVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.42

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

3.015

Distribution Coefficient, logD

3.015

Water Solubility, LogSw

-3.08

Polar Surface Area

45.258

Acid Dissociation Constant (pKa)

15.75

Base Dissociation Constant (pKb)

3.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.27

S572-0659 in Drug Discovery

Included in Screening Libraries

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

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 S572-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0659?
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What is the minimum amount of S572-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0659
  • 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 S572-0659 available by request