C989-0453 Screening compound: N-[2-methyl-6-(propan-2-yl)phenyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide
Chemical Structure Depiction of ChemDiv screening compound C989-0453
N-[2-methyl-6-(propan-2-yl)phenyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide
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
C989-0453
Molecular Formula
C23H27N3O5S (C23 H27 N3 O5 S)
Compound Name
N-[2-methyl-6-(propan-2-yl)phenyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide
IUPAC name
N-[2-methyl-6-(propan-2-yl)phenyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-23-dihydro-13-benzoxazol-3-yl]acetamide
SMILES
CC(C)c(cccc1C)c1NC(CN(c(ccc(S(N1CCCC1)(=O)=O)c1)c1O1)C1=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
457.55
Hydrogen Bond Acceptors Count
10.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
3.105
Distribution Coefficient, logD
3.105
Water Solubility, LogSw
-3.40
Polar Surface Area
76.898
Acid Dissociation Constant (pKa)
13.20
Base Dissociation Constant (pKb)
-1.08
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
39.10
C989-0453 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
CNS targets activity set (6557 compounds)
Purinergic Library (3321 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Included in 1.7M Stock Database
- Nervous system
- Cardiovascular
- Metabolic
- GPCR
- Ion Channels
- Receptor's ligands
References: we are preparing a list of scientific research reports with C989-0453 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)