D036-1727 Screening compound: 3-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indole

D036-1727 Screening compound: 3-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indole
D036-1727 Screening compound: 3-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indole alternative view

Chemical Structure Depiction of ChemDiv screening compound D036-1727
3-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indole

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

D036-1727

Molecular Formula

C19H12F3N5O2S (C19 H12 F3 N5 O2 S)

Compound Name

3-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indole

IUPAC name

3-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-5-(prop-2-en-1-yl)-5H-[124]triazino[56-b]indole

SMILES

C=CCn1c2nc(Sc(ccc(C(F)(F)F)c3)c3[N+]([O-])=O)nnc2c2c1cccc2

InChI

InChI=1S/C19H12F3N5O2S/c1-2-9-26-13-6-4-3-5-12(13)16-17(26)23-18(25-24-16)30-15-8-7-11(19(20,21)22)10-14(15)27(28)29/h2-8,10H,1,9H2

InChI Key

OWNWGZBJSPMCEU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05856863

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.624

Distribution Coefficient, logD

5.624

Water Solubility, LogSw

-6.36

Polar Surface Area

66.037

Acid Dissociation Constant (pKa)

26.96

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

D036-1727 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

DGK Inhibitors Library (10558 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D036-1727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D036-1727?
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What is the minimum amount of D036-1727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D036-1727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D036-1727
  • 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 D036-1727 available by request