S572-0002 Screening compound: (1R,9S)-12-(phenylsulfonyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene
Chemical Structure Depiction of ChemDiv screening compound S572-0002
(1R,9S)-12-(phenylsulfonyl)-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
S572-0002
Molecular Formula
C15H15N3O2S (C15 H15 N3 O2 S)
Compound Name
(1R,9S)-12-(phenylsulfonyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene
IUPAC name
(1R9S)-12-(benzenesulfonyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene
SMILES
O=S(c1ccccc1)(N([C@H](CC1)C2)[C@@H]1c1c2ncnc1)=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
301.37
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
2.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
1.316
Distribution Coefficient, logD
1.316
Water Solubility, LogSw
-1.90
Polar Surface Area
53.708
Acid Dissociation Constant (pKa)
17.56
Base Dissociation Constant (pKb)
0.15
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
33.33
S572-0002 in Drug Discovery
Included in Screening Libraries
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
- Nervous system
- Pool
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
References: we are preparing a list of scientific research reports with S572-0002 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)