5511-0465 Screening compound: 2-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-methoxyphenyl methyl ether

5511-0465 Screening compound: 2-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-methoxyphenyl methyl ether
5511-0465 Screening compound: 2-[3-(allylsulfanyl)-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 5511-0465
2-[3-(allylsulfanyl)-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

5511-0465

Molecular Formula

C21H20N4O3S (C21 H20 N4 O3 S)

Compound Name

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

IUPAC name

9-(24-dimethoxyphenyl)-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

COc1cc(OC)c(C2Oc3nc(SCC=C)nnc3-c(cccc3)c3N2)cc1

InChI

InChI=1S/C21H20N4O3S/c1-4-11-29-21-23-20-18(24-25-21)14-7-5-6-8-16(14)22-19(28-20)15-10-9-13(26-2)12-17(15)27-3/h4-10,12,19,22H,1,11H2,2-3H3/t19-/m0/s1

InChI Key

HCBYUFANYRSXBP-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02377157

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.48

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

4.344

Distribution Coefficient, logD

4.344

Water Solubility, LogSw

-4.41

Polar Surface Area

67.472

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

5511-0465 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 5511-0465 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5511-0465?
Check Price and Availability of 5511-0465, 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 5511-0465 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5511-0465
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5511-0465
  • 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 5511-0465 available by request