C172-0379 Screening compound: 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

C172-0379 Screening compound: 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
C172-0379 Screening compound: 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C172-0379
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-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

C172-0379

Molecular Formula

C21H23N3O3S (C21 H23 N3 O3 S)

Compound Name

3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

IUPAC name

3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1H2H3H4H-thieno[32-d]pyrimidine-24-dione

SMILES

O=C(CCN(C(c(scc1)c1N1)=O)C1=O)N1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C21H23N3O3S/c25-18(8-12-24-20(26)19-17(9-13-28-19)22-21(24)27)23-10-6-16(7-11-23)14-15-4-2-1-3-5-15/h1-5,9,13,16H,6-8,10-12,14H2,(H,22,27)

InChI Key

JKJQRCYAETZGQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.334

Distribution Coefficient, logD

3.334

Water Solubility, LogSw

-3.51

Polar Surface Area

57.598

Acid Dissociation Constant (pKa)

10.28

Base Dissociation Constant (pKb)

-0.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C172-0379 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C172-0379 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C172-0379?
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What is the minimum amount of C172-0379 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C172-0379
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C172-0379
  • 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 C172-0379 available by request