8012-5444 Screening compound: 3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

8012-5444 Screening compound: 3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
8012-5444 Screening compound: 3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5444
3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-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

8012-5444

Molecular Formula

C17H11ClN4O2S (C17 H11 ClN4 O2 S)

Compound Name

3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

IUPAC name

3-{[(6-chloro-2H-13-benzodioxol-5-yl)methyl]sulfanyl}-5H-[124]triazino[56-b]indole

SMILES

Clc1c(CSc2nnc(c(cccc3)c3[nH]3)c3n2)cc2OCOc2c1

InChI

InChI=1S/C17H11ClN4O2S/c18-11-6-14-13(23-8-24-14)5-9(11)7-25-17-20-16-15(21-22-17)10-3-1-2-4-12(10)19-16/h1-6H,7-8H2,(H,19,20,22)

InChI Key

WWCMTHLNRUTLQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03018075

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.82

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.995

Distribution Coefficient, logD

3.995

Water Solubility, LogSw

-4.48

Polar Surface Area

58.650

Acid Dissociation Constant (pKa)

17.67

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

8012-5444 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

DGK Inhibitors Library (10558 compounds)

Akt-Targeted Library (14764 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
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-5444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5444?
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What is the minimum amount of 8012-5444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5444
  • 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 8012-5444 available by request