S572-0503 Screening compound: (1-phenylcyclopropyl)[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone
Chemical Structure Depiction of ChemDiv screening compound S572-0503
(1-phenylcyclopropyl)[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone
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
S572-0503
Molecular Formula
C25H23N3O (C25 H23 N3 O)
Compound Name
(1-phenylcyclopropyl)[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone
IUPAC name
(1R9S)-5-phenyl-12-(1-phenylcyclopropanecarbonyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene
SMILES
O=C(C1(CC1)c1ccccc1)N([C@H](CC1)C2)[C@@H]1c1c2nc(-c2ccccc2)nc1
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
381.48
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
3.951
Distribution Coefficient, logD
3.951
Water Solubility, LogSw
-4.00
Polar Surface Area
35.885
Acid Dissociation Constant (pKa)
18.42
Base Dissociation Constant (pKb)
3.25
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
32.00
S572-0503 in Drug Discovery
Included in Screening Libraries
Antiviral HBV Library (10007 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
- Antiviral
- Infections
- Immune 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 S572-0503 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)