3698-0047 Screening compound: N-(4-nitrophenyl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamide

3698-0047 Screening compound: N-(4-nitrophenyl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamide
3698-0047 Screening compound: N-(4-nitrophenyl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3698-0047
N-(4-nitrophenyl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)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

3698-0047

Molecular Formula

C20H18N6O3S (C20 H18 N6 O3 S)

Compound Name

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

IUPAC name

N-(4-nitrophenyl)-2-({5-propyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)acetamide

SMILES

CCCn1c2nc(SCC(Nc(cc3)ccc3[N+]([O-])=O)=O)nnc2c2c1cccc2

InChI

InChI=1S/C20H18N6O3S/c1-2-11-25-16-6-4-3-5-15(16)18-19(25)22-20(24-23-18)30-12-17(27)21-13-7-9-14(10-8-13)26(28)29/h3-10H,2,11-12H2,1H3,(H,21,27)

InChI Key

GVCBULPDPRPDLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01797897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.095

Distribution Coefficient, logD

4.093

Water Solubility, LogSw

-4.04

Polar Surface Area

89.488

Acid Dissociation Constant (pKa)

9.87

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

3698-0047 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 3698-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3698-0047?
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What is the minimum amount of 3698-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3698-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3698-0047
  • 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 3698-0047 available by request