8006-4953 Screening compound: 2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-cyclohexanone

8006-4953 Screening compound: 2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-cyclohexanone
8006-4953 Screening compound: 2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-cyclohexanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4953
2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-cyclohexanone

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

8006-4953

Molecular Formula

C16H16N4OS (C16 H16 N4 OS)

Compound Name

2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-cyclohexanone

IUPAC name

2-({5-methyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)cyclohexan-1-one

SMILES

Cn1c2nc(SC(CCCC3)C3=O)nnc2c2c1cccc2

InChI

InChI=1S/C16H16N4OS/c1-20-11-7-3-2-6-10(11)14-15(20)17-16(19-18-14)22-13-9-5-4-8-12(13)21/h2-3,6-7,13H,4-5,8-9H2,1H3/t13-/m0/s1

InChI Key

PPSLUBHGFAXWRE-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD00825397

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.725

Distribution Coefficient, logD

2.725

Water Solubility, LogSw

-2.92

Polar Surface Area

47.228

Acid Dissociation Constant (pKa)

11.93

Base Dissociation Constant (pKb)

0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

8006-4953 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-4953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4953?
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What is the minimum amount of 8006-4953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4953
  • 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 8006-4953 available by request