4082-0006 Screening compound: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

4082-0006 Screening compound: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
4082-0006 Screening compound: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4082-0006
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-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

4082-0006

Molecular Formula

C17H16ClN7O2S (C17 H16 ClN7 O2 S)

Compound Name

7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(3-chlorophenyl)methyl]-13-dimethyl-8-[(4-methyl-4H-124-triazol-3-yl)sulfanyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

Cn1c(Sc2nc(N(C)C(N(C)C3=O)=O)c3n2Cc2cccc(Cl)c2)nnc1

InChI

InChI=1S/C17H16ClN7O2S/c1-22-9-19-21-16(22)28-15-20-13-12(14(26)24(3)17(27)23(13)2)25(15)8-10-5-4-6-11(18)7-10/h4-7,9H,8H2,1-3H3

InChI Key

LFFIQZGEIKUDJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02921287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.829

Distribution Coefficient, logD

2.829

Water Solubility, LogSw

-3.42

Polar Surface Area

68.780

Acid Dissociation Constant (pKa)

20.87

Base Dissociation Constant (pKb)

4.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

4082-0006 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Agro:
  • Agro
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4082-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4082-0006?
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What is the minimum amount of 4082-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4082-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4082-0006
  • 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 4082-0006 available by request