C794-0435 Screening compound: 5-methyl-8-[(3-nitrobenzyl)sulfanyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazine

C794-0435 Screening compound: 5-methyl-8-[(3-nitrobenzyl)sulfanyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazine
C794-0435 Screening compound: 5-methyl-8-[(3-nitrobenzyl)sulfanyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazine alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-0435
5-methyl-8-[(3-nitrobenzyl)sulfanyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazine

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

C794-0435

Molecular Formula

C16H12N4O3S (C16 H12 N4 O3 S)

Compound Name

5-methyl-8-[(3-nitrobenzyl)sulfanyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazine

IUPAC name

12-methyl-9-{[(3-nitrophenyl)methyl]sulfanyl}-5-oxa-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaene

SMILES

Cc(n1c2cc3c1cco3)nnc2SCc1cc([N+]([O-])=O)ccc1

InChI

InChI=1S/C16H12N4O3S/c1-10-17-18-16(14-8-15-13(19(10)14)5-6-23-15)24-9-11-3-2-4-12(7-11)20(21)22/h2-8H,9H2,1H3

InChI Key

NTJMRVRAFLCKSS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.951

Distribution Coefficient, logD

2.950

Water Solubility, LogSw

-3.25

Polar Surface Area

62.949

Acid Dissociation Constant (pKa)

25.38

Base Dissociation Constant (pKb)

4.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C794-0435 in Drug Discovery

Included in Screening Libraries

Immunological Library (6760 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with C794-0435 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-0435?
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What is the minimum amount of C794-0435 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0435
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0435
  • 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 C794-0435 available by request