S972-0587 Screening compound: 1,3-dimethyl-4-(oxane-4-carbonyl)-5-(phenoxymethyl)piperazin-2-one

S972-0587 Screening compound: 1,3-dimethyl-4-(oxane-4-carbonyl)-5-(phenoxymethyl)piperazin-2-one
S972-0587 Screening compound: 1,3-dimethyl-4-(oxane-4-carbonyl)-5-(phenoxymethyl)piperazin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S972-0587
1,3-dimethyl-4-(oxane-4-carbonyl)-5-(phenoxymethyl)piperazin-2-one

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

S972-0587

Molecular Formula

C19H26N2O4 (C19 H26 N2 O4)

Compound Name

1,3-dimethyl-4-(oxane-4-carbonyl)-5-(phenoxymethyl)piperazin-2-one

IUPAC name

(3S5S)-13-dimethyl-4-(oxane-4-carbonyl)-5-(phenoxymethyl)piperazin-2-one

SMILES

C[C@@H](C(N(C)C[C@H]1COc2ccccc2)=O)N1C(C1CCOCC1)=O

InChI

InChI=1S/C19H26N2O4/c1-14-18(22)20(2)12-16(13-25-17-6-4-3-5-7-17)21(14)19(23)15-8-10-24-11-9-15/h3-7,14-16H,8-13H2,1-2H3/t14-,16+/m0/s1

InChI Key

BEJQYPGIIHIKIM-GOEBONIOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.415

Distribution Coefficient, logD

1.415

Water Solubility, LogSw

-1.62

Polar Surface Area

46.970

Acid Dissociation Constant (pKa)

21.60

Base Dissociation Constant (pKb)

-1.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S972-0587 in Drug Discovery

Included in Screening Libraries

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

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S972-0587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S972-0587?
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What is the minimum amount of S972-0587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S972-0587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S972-0587
  • 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 S972-0587 available by request