D128-0066 Screening compound: N~1~-{3-[4-(4-benzylpiperidino)phenyl]-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden}propanamide

D128-0066 Screening compound: N~1~-{3-[4-(4-benzylpiperidino)phenyl]-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden}propanamide
D128-0066 Screening compound: N~1~-{3-[4-(4-benzylpiperidino)phenyl]-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D128-0066
N~1~-{3-[4-(4-benzylpiperidino)phenyl]-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden}propanamide

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

D128-0066

Molecular Formula

C26H31N3O3S2 (C26 H31 N3 O3 S2)

Compound Name

N~1~-{3-[4-(4-benzylpiperidino)phenyl]-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden}propanamide

IUPAC name

N-[(2Z)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-55-dioxo-hexahydro-5lambda6-thieno[34-d][13]thiazol-2-ylidene]propanamide

SMILES

CCC(/N=C1\SC(CS(C2)(=O)=O)C2N1c(cc1)ccc1N1CCC(Cc2ccccc2)CC1)=O

InChI

InChI=1S/C26H31N3O3S2/c1-2-25(30)27-26-29(23-17-34(31,32)18-24(23)33-26)22-10-8-21(9-11-22)28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,20,23-24H,2,12-18H2,1H3

InChI Key

RLGIUQRNVNCZEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14812239

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.159

Distribution Coefficient, logD

4.156

Water Solubility, LogSw

-4.09

Polar Surface Area

56.869

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

9.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

D128-0066 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D128-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D128-0066?
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What is the minimum amount of D128-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D128-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D128-0066
  • 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 D128-0066 available by request