S572-0723 Screening compound: 3,5-dimethyl-4-isoxazolyl [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone

S572-0723 Screening compound: 3,5-dimethyl-4-isoxazolyl [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone
S572-0723 Screening compound: 3,5-dimethyl-4-isoxazolyl [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0723
3,5-dimethyl-4-isoxazolyl [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone

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

S572-0723

Molecular Formula

C20H19FN4O3S (C20 H19 FN4 O3 S)

Compound Name

3,5-dimethyl-4-isoxazolyl [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl] sulfone

IUPAC name

(1R9S)-12-[(35-dimethyl-12-oxazol-4-yl)sulfonyl]-5-(4-fluorophenyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene

SMILES

Cc1noc(C)c1S(N([C@H](CC1)C2)[C@@H]1c1c2nc(-c(cc2)ccc2F)nc1)(=O)=O

InChI

InChI=1S/C20H19FN4O3S/c1-11-19(12(2)28-24-11)29(26,27)25-15-7-8-18(25)16-10-22-20(23-17(16)9-15)13-3-5-14(21)6-4-13/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+/m1/s1

InChI Key

QMVFEUJHPQSDSS-QAPCUYQASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.648

Distribution Coefficient, logD

2.648

Water Solubility, LogSw

-2.77

Polar Surface Area

74.288

Acid Dissociation Constant (pKa)

18.35

Base Dissociation Constant (pKb)

0.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

S572-0723 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
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 S572-0723 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0723?
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What is the minimum amount of S572-0723 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0723
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0723
  • 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 S572-0723 available by request