S232-1549 Screening compound: 1-[(5aS,9aS)-1-methyloctahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl]-3-methyl-1-butanone
Chemical Structure Depiction of ChemDiv screening compound S232-1549
1-[(5aS,9aS)-1-methyloctahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl]-3-methyl-1-butanone
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
S232-1549
Molecular Formula
C14H26N2O2 (C14 H26 N2 O2)
Compound Name
1-[(5aS,9aS)-1-methyloctahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl]-3-methyl-1-butanone
IUPAC name
n/a
SMILES
CC(C)CC(N1C[C@@H]2N(C)CCOC[C@@H]2CC1)=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
254.37
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
1.000
Distribution Coefficient, logD
0.519
Water Solubility, LogSw
-0.94
Polar Surface Area
28.205
Acid Dissociation Constant (pKa)
24.81
Base Dissociation Constant (pKb)
7.71
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
92.86
S232-1549 in Drug Discovery
Included in Screening Libraries
3D-Fragment Library (4274 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Protein-Protein Interaction Library (218420 compounds)
Anti-HIV1 Library (19540 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- 3D
- Fragments
- Cyclic compounds
- PPI modulators
- Antiviral
- Infections
- Immune system
References: we are preparing a list of scientific research reports with S232-1549 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)