5721-0131 Screening compound: N-[5-({7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-4H-1,2,4-triazol-3-yl]acetamide

5721-0131 Screening compound: N-[5-({7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-4H-1,2,4-triazol-3-yl]acetamide
5721-0131 Screening compound: N-[5-({7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-4H-1,2,4-triazol-3-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5721-0131
N-[5-({7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-4H-1,2,4-triazol-3-yl]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

5721-0131

Molecular Formula

C18H17ClN8O3S (C18 H17 ClN8 O3 S)

Compound Name

N-[5-({7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-4H-1,2,4-triazol-3-yl]acetamide

IUPAC name

N-[5-({7-[(2-chlorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)-4H-124-triazol-3-yl]acetamide

SMILES

CC(Nc([nH]1)nnc1Sc1nc(N(C)C(N(C)C2=O)=O)c2n1Cc(cccc1)c1Cl)=O

InChI

InChI=1S/C18H17ClN8O3S/c1-9(28)20-15-22-16(24-23-15)31-17-21-13-12(14(29)26(3)18(30)25(13)2)27(17)8-10-6-4-5-7-11(10)19/h4-7H,8H2,1-3H3,(H2,20,22,23,24,28)

InChI Key

QHBVOCBEJBQRRE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03721910

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.9

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.715

Distribution Coefficient, logD

0.915

Water Solubility, LogSw

-2.64

Polar Surface Area

100.189

Acid Dissociation Constant (pKa)

6.27

Base Dissociation Constant (pKb)

1.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

5721-0131 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 5721-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5721-0131?
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What is the minimum amount of 5721-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5721-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5721-0131
  • 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 5721-0131 available by request