6753-0552 Screening compound: 1-[3-(pentylsulfanyl)-6-(2-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

6753-0552 Screening compound: 1-[3-(pentylsulfanyl)-6-(2-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
6753-0552 Screening compound: 1-[3-(pentylsulfanyl)-6-(2-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6753-0552
1-[3-(pentylsulfanyl)-6-(2-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

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

6753-0552

Molecular Formula

C22H23N5O2S (C22 H23 N5 O2 S)

Compound Name

1-[3-(pentylsulfanyl)-6-(2-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[5-(pentylsulfanyl)-9-(pyridin-2-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-10-yl]ethan-1-one

SMILES

CCCCCSc1nnc(-c(cccc2)c2N(C(c2ncccc2)O2)C(C)=O)c2n1

InChI

InChI=1S/C22H23N5O2S/c1-3-4-9-14-30-22-24-20-19(25-26-22)16-10-5-6-12-18(16)27(15(2)28)21(29-20)17-11-7-8-13-23-17/h5-8,10-13,21H,3-4,9,14H2,1-2H3/t21-/m0/s1

InChI Key

MQPGUWIYQOPHBM-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14712011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.018

Distribution Coefficient, logD

4.018

Water Solubility, LogSw

-4.24

Polar Surface Area

63.687

Acid Dissociation Constant (pKa)

21.60

Base Dissociation Constant (pKb)

0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

6753-0552 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 6753-0552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6753-0552?
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What is the minimum amount of 6753-0552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6753-0552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6753-0552
  • 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 6753-0552 available by request