S572-0708 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-ethanone

S572-0708 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-ethanone
S572-0708 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0708
2-(3,5-dimethyl-4-isoxazolyl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-ethanone

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

S572-0708

Molecular Formula

C22H21FN4O2 (C22 H21 FN4 O2)

Compound Name

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

IUPAC name

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

SMILES

Cc1noc(C)c1CC(N([C@H](CC1)C2)[C@@H]1c1c2nc(-c(cc2)ccc2F)nc1)=O

InChI

InChI=1S/C22H21FN4O2/c1-12-17(13(2)29-26-12)10-21(28)27-16-7-8-20(27)18-11-24-22(25-19(18)9-16)14-3-5-15(23)6-4-14/h3-6,11,16,20H,7-10H2,1-2H3/t16-,20-/m0/s1

InChI Key

DIOJERRYHQGIOO-JXFKEZNVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.003

Distribution Coefficient, logD

3.003

Water Solubility, LogSw

-2.93

Polar Surface Area

57.144

Acid Dissociation Constant (pKa)

14.49

Base Dissociation Constant (pKb)

2.73

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.36

S572-0708 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 S572-0708 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0708?
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What is the minimum amount of S572-0708 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0708
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0708
  • 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 S572-0708 available by request