C096-0532 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

C096-0532 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide
C096-0532 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0532
N-{3-[benzyl(ethyl)amino]propyl}-2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

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

C096-0532

Molecular Formula

C27H37N5O4S2 (C27 H37 N5 O4 S2)

Compound Name

N-{3-[benzyl(ethyl)amino]propyl}-2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

IUPAC name

N-{3-[benzyl(ethyl)amino]propyl}-2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H4H-thieno[23-d]pyrimidin-3-yl}acetamide

SMILES

CCN(CCCNC(CN(C=Nc1c2c(S(N3CCC(C)CC3)(=O)=O)c(C)s1)C2=O)=O)Cc1ccccc1

InChI

InChI=1S/C27H37N5O4S2/c1-4-30(17-22-9-6-5-7-10-22)14-8-13-28-23(33)18-31-19-29-26-24(27(31)34)25(21(3)37-26)38(35,36)32-15-11-20(2)12-16-32/h5-7,9-10,19-20H,4,8,11-18H2,1-3H3,(H,28,33)

InChI Key

BGATUDFFBVJSHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

559.75

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.439

Distribution Coefficient, logD

0.792

Water Solubility, LogSw

-2.75

Polar Surface Area

85.952

Acid Dissociation Constant (pKa)

15.94

Base Dissociation Constant (pKb)

9.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

51.90

C096-0532 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C096-0532 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0532?
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What is the minimum amount of C096-0532 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0532
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0532
  • 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 C096-0532 available by request