Y501-9258 Screening compound: methyl 13-((E)-1-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}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

Y501-9258 Screening compound: methyl 13-((E)-1-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}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
Y501-9258 Screening compound: methyl 13-((E)-1-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}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 Y501-9258
methyl 13-((E)-1-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}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

Y501-9258

Molecular Formula

C32H30N2O6S (C32 H30 N2 O6 S)

Compound Name

methyl 13-((E)-1-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}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

methyl (13E)-13-({3-[(23-dimethylphenoxy)methyl]-4-methoxyphenyl}methylidene)-9-methyl-14-oxo-8-oxa-12-thia-1015-diazatetracyclo[7.6.1.0^{27}.0^{1115}]hexadeca-24610-tetraene-16-carboxylate

SMILES

CC(C(C1N2C3=O)C(OC)=O)(N=C2S/C3=C/c(cc2)cc(COc3c(C)c(C)ccc3)c2OC)Oc2c1cccc2

InChI

InChI=1S/C32H30N2O6S/c1-18-9-8-12-23(19(18)2)39-17-21-15-20(13-14-24(21)37-4)16-26-29(35)34-28-22-10-6-7-11-25(22)40-32(3,33-31(34)41-26)27(28)30(36)38-5/h6-16,27-28H,17H2,1-5H3

InChI Key

UKWWCSYVEMTBHW-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

570.67

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.944

Distribution Coefficient, logD

5.749

Water Solubility, LogSw

-5.58

Polar Surface Area

69.511

Acid Dissociation Constant (pKa)

21.36

Base Dissociation Constant (pKb)

7.15

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

28.13

Y501-9258 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y501-9258 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9258?
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What is the minimum amount of Y501-9258 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9258
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9258
  • 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 Y501-9258 available by request