D691-0098 Screening compound: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(9H-purin-6-ylsulfanyl)acetamide

D691-0098 Screening compound: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(9H-purin-6-ylsulfanyl)acetamide
D691-0098 Screening compound: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(9H-purin-6-ylsulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D691-0098
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(9H-purin-6-ylsulfanyl)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

D691-0098

Molecular Formula

C16H14N6OS2 (C16 H14 N6 OS2)

Compound Name

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(9H-purin-6-ylsulfanyl)acetamide

IUPAC name

N-(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)-2-(9H-purin-6-ylsulfanyl)acetamide

SMILES

N#Cc1c(NC(CSc2ncnc3c2nc[nH]3)=O)sc2c1CCCC2

InChI

InChI=1S/C16H14N6OS2/c17-5-10-9-3-1-2-4-11(9)25-15(10)22-12(23)6-24-16-13-14(19-7-18-13)20-8-21-16/h7-8H,1-4,6H2,(H,22,23)(H,18,19,20,21)

InChI Key

ASEHUNFFBUOKSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09164027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.076

Distribution Coefficient, logD

0.971

Water Solubility, LogSw

-2.48

Polar Surface Area

82.455

Acid Dissociation Constant (pKa)

6.33

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

D691-0098 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D691-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D691-0098?
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What is the minimum amount of D691-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D691-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D691-0098
  • 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 D691-0098 available by request