5511-0124 Screening compound: 3-(allylsulfanyl)-6-[(E)-2-phenyl-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

5511-0124 Screening compound: 3-(allylsulfanyl)-6-[(E)-2-phenyl-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
5511-0124 Screening compound: 3-(allylsulfanyl)-6-[(E)-2-phenyl-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5511-0124
3-(allylsulfanyl)-6-[(E)-2-phenyl-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

5511-0124

Molecular Formula

C21H18N4OS (C21 H18 N4 OS)

Compound Name

3-(allylsulfanyl)-6-[(E)-2-phenyl-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-[(1E)-2-phenylethenyl]-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

C=CCSc1nnc(-c(cccc2)c2NC(/C=C/c2ccccc2)O2)c2n1

InChI

InChI=1S/C21H18N4OS/c1-2-14-27-21-23-20-19(24-25-21)16-10-6-7-11-17(16)22-18(26-20)13-12-15-8-4-3-5-9-15/h2-13,18,22H,1,14H2/t18-/m0/s1

InChI Key

AOGXTVJHVPHMIC-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02376993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.033

Distribution Coefficient, logD

5.033

Water Solubility, LogSw

-4.86

Polar Surface Area

52.646

Acid Dissociation Constant (pKa)

18.48

Base Dissociation Constant (pKb)

-1.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.50

5511-0124 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5511-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5511-0124?
Check Price and Availability of 5511-0124, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5511-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5511-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5511-0124
  • 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 5511-0124 available by request