S572-0231 Screening compound: (1R,9S)-N~12~-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide

S572-0231 Screening compound: (1R,9S)-N~12~-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide
S572-0231 Screening compound: (1R,9S)-N~12~-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0231
(1R,9S)-N~12~-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide

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

S572-0231

Molecular Formula

C17H17FN4O (C17 H17 FN4 O)

Compound Name

(1R,9S)-N~12~-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide

IUPAC name

(1R9S)-N-(2-fluorophenyl)-5-methyl-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene-12-carboxamide

SMILES

Cc1nc(C[C@@H](CC[C@H]23)N2C(Nc(cccc2)c2F)=O)c3cn1

InChI

InChI=1S/C17H17FN4O/c1-10-19-9-12-15(20-10)8-11-6-7-16(12)22(11)17(23)21-14-5-3-2-4-13(14)18/h2-5,9,11,16H,6-8H2,1H3,(H,21,23)/t11-,16+/m1/s1

InChI Key

CWNTZMXARGDPRI-BZNIZROVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.225

Distribution Coefficient, logD

2.225

Water Solubility, LogSw

-2.63

Polar Surface Area

43.640

Acid Dissociation Constant (pKa)

13.24

Base Dissociation Constant (pKb)

2.61

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.29

S572-0231 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
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 S572-0231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0231?
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What is the minimum amount of S572-0231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0231
  • 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 S572-0231 available by request