S572-0294 Screening compound: 2-cyclopentyl-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-ethanone

S572-0294 Screening compound: 2-cyclopentyl-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-ethanone
S572-0294 Screening compound: 2-cyclopentyl-1-[(1R,9S)-5-methyl-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 S572-0294
2-cyclopentyl-1-[(1R,9S)-5-methyl-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

S572-0294

Molecular Formula

C17H23N3O (C17 H23 N3 O)

Compound Name

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

IUPAC name

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

SMILES

Cc1nc(C[C@@H](CC[C@H]23)N2C(CC2CCCC2)=O)c3cn1

InChI

InChI=1S/C17H23N3O/c1-11-18-10-14-15(19-11)9-13-6-7-16(14)20(13)17(21)8-12-4-2-3-5-12/h10,12-13,16H,2-9H2,1H3/t13-,16+/m1/s1

InChI Key

GBMLTRMCIHZYRT-CJNGLKHVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.073

Distribution Coefficient, logD

2.073

Water Solubility, LogSw

-2.01

Polar Surface Area

35.548

Acid Dissociation Constant (pKa)

17.84

Base Dissociation Constant (pKb)

3.61

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.59

S572-0294 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS MPO Library (28609 compounds)

Natural-Product-Based Library (3730 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Pool
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S572-0294 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0294?
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What is the minimum amount of S572-0294 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0294
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0294
  • 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 S572-0294 available by request