D691-0116 Screening compound: 1-(4-benzylpiperidin-1-yl)-2-(9H-purin-6-ylsulfanyl)ethan-1-one

D691-0116 Screening compound: 1-(4-benzylpiperidin-1-yl)-2-(9H-purin-6-ylsulfanyl)ethan-1-one
D691-0116 Screening compound: 1-(4-benzylpiperidin-1-yl)-2-(9H-purin-6-ylsulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D691-0116
1-(4-benzylpiperidin-1-yl)-2-(9H-purin-6-ylsulfanyl)ethan-1-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

D691-0116

Molecular Formula

C19H21N5OS (C19 H21 N5 OS)

Compound Name

1-(4-benzylpiperidin-1-yl)-2-(9H-purin-6-ylsulfanyl)ethan-1-one

IUPAC name

1-(4-benzylpiperidin-1-yl)-2-(9H-purin-6-ylsulfanyl)ethan-1-one

SMILES

O=C(CSc1ncnc2c1nc[nH]2)N1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C19H21N5OS/c25-16(11-26-19-17-18(21-12-20-17)22-13-23-19)24-8-6-15(7-9-24)10-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2,(H,20,21,22,23)

InChI Key

YYIUQJWHKBNFMW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27596598

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.47

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

2.681

Distribution Coefficient, logD

2.680

Water Solubility, LogSw

-2.94

Polar Surface Area

58.656

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

D691-0116 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D691-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D691-0116?
Check Price and Availability of D691-0116, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D691-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D691-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D691-0116
  • 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 D691-0116 available by request