3698-0114 Screening compound: 2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-1-phenylethan-1-one

3698-0114 Screening compound: 2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-1-phenylethan-1-one
3698-0114 Screening compound: 2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-1-phenylethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3698-0114
2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-1-phenylethan-1-one

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

3698-0114

Molecular Formula

C24H18N4OS (C24 H18 N4 OS)

Compound Name

2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-1-phenylethan-1-one

IUPAC name

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

SMILES

O=C(CSc1nnc(c(cccc2)c2n2Cc3ccccc3)c2n1)c1ccccc1

InChI

InChI=1S/C24H18N4OS/c29-21(18-11-5-2-6-12-18)16-30-24-25-23-22(26-27-24)19-13-7-8-14-20(19)28(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2

InChI Key

UMIOHPGEXIWAPK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02586676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.898

Distribution Coefficient, logD

4.898

Water Solubility, LogSw

-5.14

Polar Surface Area

45.954

Acid Dissociation Constant (pKa)

14.44

Base Dissociation Constant (pKb)

0.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

3698-0114 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 3698-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3698-0114?
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What is the minimum amount of 3698-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3698-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3698-0114
  • 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 3698-0114 available by request