3698-0013 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

3698-0013 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
3698-0013 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3698-0013
2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-(6-nitro-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

3698-0013

Molecular Formula

C19H13N7O3S2 (C19 H13 N7 O3 S2)

Compound Name

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

IUPAC name

2-({5-methyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)-N-(6-nitro-13-benzothiazol-2-yl)acetamide

SMILES

Cn1c2nc(SCC(Nc3nc(ccc([N+]([O-])=O)c4)c4s3)=O)nnc2c2c1cccc2

InChI

InChI=1S/C19H13N7O3S2/c1-25-13-5-3-2-4-11(13)16-17(25)22-19(24-23-16)30-9-15(27)21-18-20-12-7-6-10(26(28)29)8-14(12)31-18/h2-8H,9H2,1H3,(H,20,21,27)

InChI Key

IUOWXLIJKQHSAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00827695

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.664

Distribution Coefficient, logD

3.664

Water Solubility, LogSw

-4.06

Polar Surface Area

100.081

Acid Dissociation Constant (pKa)

11.24

Base Dissociation Constant (pKb)

0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

3698-0013 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3698-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3698-0013?
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What is the minimum amount of 3698-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3698-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3698-0013
  • 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 3698-0013 available by request