Y040-6538 Screening compound: 3-(4-{4-[4-(methylsulfonyl)piperazino]-4-oxobutanoyl}piperazino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

Y040-6538 Screening compound: 3-(4-{4-[4-(methylsulfonyl)piperazino]-4-oxobutanoyl}piperazino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
Y040-6538 Screening compound: 3-(4-{4-[4-(methylsulfonyl)piperazino]-4-oxobutanoyl}piperazino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-6538
3-(4-{4-[4-(methylsulfonyl)piperazino]-4-oxobutanoyl}piperazino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

Y040-6538

Molecular Formula

C17H30N4O6S2 (C17 H30 N4 O6 S2)

Compound Name

3-(4-{4-[4-(methylsulfonyl)piperazino]-4-oxobutanoyl}piperazino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-{4-[4-(4-methanesulfonylpiperazin-1-yl)-4-oxobutanoyl]piperazin-1-yl}-1lambda6-thiolane-11-dione

SMILES

CS(N(CC1)CCN1C(CCC(N(CC1)CCN1C(CC1)CS1(=O)=O)=O)=O)(=O)=O

InChI

InChI=1S/C17H30N4O6S2/c1-28(24,25)21-11-9-20(10-12-21)17(23)3-2-16(22)19-7-5-18(6-8-19)15-4-13-29(26,27)14-15/h15H,2-14H2,1H3/t15-/m1/s1

InChI Key

HKWIGPILYDCHFA-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD27961192

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.58

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-2.776

Distribution Coefficient, logD

-2.776

Water Solubility, LogSw

-1.02

Polar Surface Area

95.565

Acid Dissociation Constant (pKa)

20.44

Base Dissociation Constant (pKb)

3.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

88.24

Y040-6538 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with Y040-6538 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-6538?
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What is the minimum amount of Y040-6538 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-6538
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-6538
  • 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 Y040-6538 available by request