Y508-4551 Screening compound: ethyl 13-[(E)-1-(1-ethyl-1H-pyrazol-3-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.0~2,7~.0~11,15~]hexadeca-2,4,6,10-tetraene-16-carboxylate

Y508-4551 Screening compound: ethyl 13-[(E)-1-(1-ethyl-1H-pyrazol-3-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.0~2,7~.0~11,15~]hexadeca-2,4,6,10-tetraene-16-carboxylate
Y508-4551 Screening compound: ethyl 13-[(E)-1-(1-ethyl-1H-pyrazol-3-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.0~2,7~.0~11,15~]hexadeca-2,4,6,10-tetraene-16-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y508-4551
ethyl 13-[(E)-1-(1-ethyl-1H-pyrazol-3-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.0~2,7~.0~11,15~]hexadeca-2,4,6,10-tetraene-16-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

Y508-4551

Molecular Formula

C22H22N4O4S (C22 H22 N4 O4 S)

Compound Name

ethyl 13-[(E)-1-(1-ethyl-1H-pyrazol-3-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.0~2,7~.0~11,15~]hexadeca-2,4,6,10-tetraene-16-carboxylate

IUPAC name

n/a

SMILES

CCn1nc(/C=C(\C(N2C3C4C(OCC)=O)=O)/SC2=NC4(C)Oc2c3cccc2)cc1

InChI

InChI=1S/C22H22N4O4S/c1-4-25-11-10-13(24-25)12-16-19(27)26-18-14-8-6-7-9-15(14)30-22(3,23-21(26)31-16)17(18)20(28)29-5-2/h6-12,17-18H,4-5H2,1-3H3

InChI Key

ROQWYKIZHBRCMY-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.797

Distribution Coefficient, logD

2.608

Water Solubility, LogSw

-3.19

Polar Surface Area

69.027

Acid Dissociation Constant (pKa)

21.94

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.40

References: we are preparing a list of scientific research reports with Y508-4551 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y508-4551?
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What is the minimum amount of Y508-4551 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y508-4551
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y508-4551
  • 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 Y508-4551 available by request