8012-6003 Screening compound: 8-({1-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl}sulfanyl)-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8012-6003 Screening compound: 8-({1-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl}sulfanyl)-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8012-6003 Screening compound: 8-({1-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl}sulfanyl)-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6003
8-({1-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl}sulfanyl)-1,3,7-trimethyl-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

8012-6003

Molecular Formula

C17H16BrN7O2S (C17 H16 BrN7 O2 S)

Compound Name

8-({1-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl}sulfanyl)-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-({1-[(2-bromophenyl)methyl]-1H-124-triazol-3-yl}sulfanyl)-137-trimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

Cn1c(Sc2nn(Cc(cccc3)c3Br)cn2)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C17H16BrN7O2S/c1-22-12-13(23(2)17(27)24(3)14(12)26)20-16(22)28-15-19-9-25(21-15)8-10-6-4-5-7-11(10)18/h4-7,9H,8H2,1-3H3

InChI Key

ZPGNSXQVOWDJGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036781

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.33

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

3.206

Distribution Coefficient, logD

3.206

Water Solubility, LogSw

-3.17

Polar Surface Area

66.906

Acid Dissociation Constant (pKa)

25.03

Base Dissociation Constant (pKb)

3.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

8012-6003 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8012-6003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6003?
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What is the minimum amount of 8012-6003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6003
  • 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 8012-6003 available by request