S978-1216 Screening compound: N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide
Chemical Structure Depiction of ChemDiv screening compound S978-1216
N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide
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
S978-1216
Molecular Formula
C24H30N2O4S (C24 H30 N2 O4 S)
Compound Name
N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide
IUPAC name
N-cyclopropyl-N-{[(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2345-tetrahydro-14-benzoxazepin-7-yl]methyl}methanesulfonamide
SMILES
C[C@@H](COc1c(C2)cc(CN(C3CC3)S(C)(=O)=O)cc1)N2C(Cc1ccc(C)cc1)=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
442.58
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
3.974
Distribution Coefficient, logD
3.974
Water Solubility, LogSw
-3.99
Polar Surface Area
55.568
Acid Dissociation Constant (pKa)
18.21
Base Dissociation Constant (pKb)
-0.48
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
45.83
S978-1216 in Drug Discovery
Included in Screening Libraries
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
Included in 1.7M Stock Database
- PPI modulators
- PPI modulators
- Mimetics
References: we are preparing a list of scientific research reports with S978-1216 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)