J095-0392 Screening compound: 8-({[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxyphenyl]methyl}sulfanyl)-2,9-dimethyl-6,9-dihydro-1H-purin-6-one

J095-0392 Screening compound: 8-({[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxyphenyl]methyl}sulfanyl)-2,9-dimethyl-6,9-dihydro-1H-purin-6-one
J095-0392 Screening compound: 8-({[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxyphenyl]methyl}sulfanyl)-2,9-dimethyl-6,9-dihydro-1H-purin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0392
8-({[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxyphenyl]methyl}sulfanyl)-2,9-dimethyl-6,9-dihydro-1H-purin-6-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

J095-0392

Molecular Formula

C22H21N7O2S (C22 H21 N7 O2 S)

Compound Name

8-({[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxyphenyl]methyl}sulfanyl)-2,9-dimethyl-6,9-dihydro-1H-purin-6-one

IUPAC name

8-({[3-(2H-123-benzotriazol-2-yl)-4-ethoxyphenyl]methyl}sulfanyl)-29-dimethyl-69-dihydro-1H-purin-6-one

SMILES

CCOc(ccc(CSc(n1C)nc2c1N=C(C)NC2=O)c1)c1-n1nc(cccc2)c2n1

InChI

InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30)

InChI Key

UWTZZMDLSYUBOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12965594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.796

Distribution Coefficient, logD

3.795

Water Solubility, LogSw

-3.87

Polar Surface Area

77.356

Acid Dissociation Constant (pKa)

11.02

Base Dissociation Constant (pKb)

4.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

J095-0392 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J095-0392 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0392?
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What is the minimum amount of J095-0392 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0392
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0392
  • 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 J095-0392 available by request