Y502-0939 Screening compound: 3-[(acetyloxy)methyl]-7-{[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Chemical Structure Depiction of ChemDiv screening compound Y502-0939
3-[(acetyloxy)methyl]-7-{[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
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
Y502-0939
Molecular Formula
C19H22BrN4O6S (C19 H22 BrN4 O6 S)
Compound Name
3-[(acetyloxy)methyl]-7-{[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
IUPAC name
3-[(acetyloxy)methyl]-7-[3-(4-bromo-35-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES
CC(Cn1nc(C)c(Br)c1C)C(NC(C1SCC(COC(C)=O)=C(C([O-])=O)N11)C1=O)=O
InChI Key
Chemical and Physical Properties
Saltdata
Na+
Molecular Weight
514.38
Hydrogen Bond Acceptors Count
13.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
9.00
Number of Nitrogen and Oxygen Atoms
10
Partition Coefficient, logP
0.355
Distribution Coefficient, logD
0.355
Water Solubility, LogSw
-1.75
Polar Surface Area
105.502
Acid Dissociation Constant (pKa)
12.69
Base Dissociation Constant (pKb)
2.75
Number of Chiral Centers
3.00
Percent sp3 carbon bonding
52.63
Y502-0939 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with Y502-0939 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)