5471-0047 Screening compound: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-{5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}acetamide

5471-0047 Screening compound: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-{5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}acetamide
5471-0047 Screening compound: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-{5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5471-0047
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-{5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}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

5471-0047

Molecular Formula

C18H16N6OS2 (C18 H16 N6 OS2)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1nnc(c(cccc2)c2[nH]2)c2n1)Nc1nc(CCCC2)c2s1

InChI

InChI=1S/C18H16N6OS2/c25-14(21-17-20-12-7-3-4-8-13(12)27-17)9-26-18-22-16-15(23-24-18)10-5-1-2-6-11(10)19-16/h1-2,5-6H,3-4,7-9H2,(H,19,22,24)(H,20,21,25)

InChI Key

FIPWPTXZBNABRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03487846

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.358

Distribution Coefficient, logD

3.296

Water Solubility, LogSw

-3.59

Polar Surface Area

76.152

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

3.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

5471-0047 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 5471-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5471-0047?
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What is the minimum amount of 5471-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5471-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5471-0047
  • 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 5471-0047 available by request