Y501-9329 Screening compound: 3-[(acetyloxy)methyl]-7-({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Y501-9329 Screening compound: 3-[(acetyloxy)methyl]-7-({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Y501-9329 Screening compound: 3-[(acetyloxy)methyl]-7-({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-9329
3-[(acetyloxy)methyl]-7-({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

Y501-9329

Molecular Formula

C16H15F3N4O6S (C16 H15 F3 N4 O6 S)

Compound Name

3-[(acetyloxy)methyl]-7-({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-[(acetyloxy)methyl]-7-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-amido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

CC(OCC(CSC1C2NC(c3nn(C)c(C(F)(F)F)c3)=O)=C(C(O)=O)N1C2=O)=O

InChI

InChI=1S/C16H15F3N4O6S/c1-6(24)29-4-7-5-30-14-10(13(26)23(14)11(7)15(27)28)20-12(25)8-3-9(16(17,18)19)22(2)21-8/h3,10,14H,4-5H2,1-2H3,(H,20,25)(H,27,28)

InChI Key

XKUDAVBEVWNXBA-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.38

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.253

Distribution Coefficient, logD

-5.374

Water Solubility, LogSw

-1.89

Polar Surface Area

104.465

Acid Dissociation Constant (pKa)

2.44

Base Dissociation Constant (pKb)

0.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.75

Y501-9329 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 Y501-9329 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9329?
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What is the minimum amount of Y501-9329 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9329
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9329
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of Y501-9329 available by request