4249-0053 Screening compound: 1-[3-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

4249-0053 Screening compound: 1-[3-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
4249-0053 Screening compound: 1-[3-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4249-0053
1-[3-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-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

4249-0053

Molecular Formula

C20H18N6OS (C20 H18 N6 OS)

Compound Name

1-[3-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

IUPAC name

1-[3-({5-methyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)propyl]-23-dihydro-1H-13-benzodiazol-2-one

SMILES

Cn1c2nc(SCCCN(c(cccc3)c3N3)C3=O)nnc2c2c1cccc2

InChI

InChI=1S/C20H18N6OS/c1-25-15-9-4-2-7-13(15)17-18(25)22-19(24-23-17)28-12-6-11-26-16-10-5-3-8-14(16)21-20(26)27/h2-5,7-10H,6,11-12H2,1H3,(H,21,27)

InChI Key

SNNNNMXCZKIJFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02737823

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.485

Distribution Coefficient, logD

3.485

Water Solubility, LogSw

-3.85

Polar Surface Area

60.862

Acid Dissociation Constant (pKa)

13.55

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

4249-0053 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

DGK Inhibitors Library (10558 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4249-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4249-0053?
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What is the minimum amount of 4249-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4249-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4249-0053
  • 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 4249-0053 available by request