5471-0048 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

5471-0048 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
5471-0048 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5471-0048
2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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

5471-0048

Molecular Formula

C19H18N6OS2 (C19 H18 N6 OS2)

Compound Name

2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

IUPAC name

2-({5-methyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)-N-(4567-tetrahydro-13-benzothiazol-2-yl)acetamide

SMILES

Cn1c2nc(SCC(Nc3nc(CCCC4)c4s3)=O)nnc2c2c1cccc2

InChI

InChI=1S/C19H18N6OS2/c1-25-13-8-4-2-6-11(13)16-17(25)22-19(24-23-16)27-10-15(26)21-18-20-12-7-3-5-9-14(12)28-18/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,20,21,26)

InChI Key

HPSYAGXCPHDGIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03487858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.660

Distribution Coefficient, logD

3.598

Water Solubility, LogSw

-3.96

Polar Surface Area

68.406

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

3.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

5471-0048 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5471-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 5471-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5471-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5471-0048
  • 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 5471-0048 available by request