6753-1068 Screening compound: 2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-5-methoxyphenyl methyl ether

6753-1068 Screening compound: 2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-5-methoxyphenyl methyl ether
6753-1068 Screening compound: 2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-5-methoxyphenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 6753-1068
2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-5-methoxyphenyl methyl ether

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

6753-1068

Molecular Formula

C25H21ClN4O3S (C25 H21 ClN4 O3 S)

Compound Name

2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-5-methoxyphenyl methyl ether

IUPAC name

5-{[(4-chlorophenyl)methyl]sulfanyl}-9-(24-dimethoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

COc1cc(OC)c(C2Oc3nc(SCc(cc4)ccc4Cl)nnc3-c(cccc3)c3N2)cc1

InChI

InChI=1S/C25H21ClN4O3S/c1-31-17-11-12-19(21(13-17)32-2)23-27-20-6-4-3-5-18(20)22-24(33-23)28-25(30-29-22)34-14-15-7-9-16(26)10-8-15/h3-13,23,27H,14H2,1-2H3/t23-/m0/s1

InChI Key

HLVOAFVBJRWMHP-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14712028

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.99

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.486

Distribution Coefficient, logD

5.486

Water Solubility, LogSw

-6.00

Polar Surface Area

67.200

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

6753-1068 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 6753-1068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6753-1068?
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What is the minimum amount of 6753-1068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6753-1068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6753-1068
  • 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 6753-1068 available by request