S572-0254 Screening compound: (1R,9S)-12-[(2,5-dimethoxyphenyl)sulfonyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene

S572-0254 Screening compound: (1R,9S)-12-[(2,5-dimethoxyphenyl)sulfonyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene
S572-0254 Screening compound: (1R,9S)-12-[(2,5-dimethoxyphenyl)sulfonyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0254
(1R,9S)-12-[(2,5-dimethoxyphenyl)sulfonyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene

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

S572-0254

Molecular Formula

C18H21N3O4S (C18 H21 N3 O4 S)

Compound Name

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

IUPAC name

(1R9S)-12-(25-dimethoxybenzenesulfonyl)-5-methyl-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene

SMILES

Cc1nc(C[C@@H](CC[C@H]23)N2S(c(cc(cc2)OC)c2OC)(=O)=O)c3cn1

InChI

InChI=1S/C18H21N3O4S/c1-11-19-10-14-15(20-11)8-12-4-6-16(14)21(12)26(22,23)18-9-13(24-2)5-7-17(18)25-3/h5,7,9-10,12,16H,4,6,8H2,1-3H3/t12-,16+/m1/s1

InChI Key

RCWUOXBEQIVCLH-WBMJQRKESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.791

Distribution Coefficient, logD

1.791

Water Solubility, LogSw

-2.46

Polar Surface Area

67.308

Acid Dissociation Constant (pKa)

17.56

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.44

S572-0254 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
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 S572-0254 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0254?
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What is the minimum amount of S572-0254 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0254
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0254
  • 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 S572-0254 available by request