5511-0474 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol

5511-0474 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
5511-0474 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 5511-0474
4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol

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

5511-0474

Molecular Formula

C20H17ClN4O3S (C20 H17 ClN4 O3 S)

Compound Name

4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol

IUPAC name

2-chloro-6-methoxy-4-[5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenol

SMILES

COc1cc(C2Oc3nc(SCC=C)nnc3-c(cccc3)c3N2)cc(Cl)c1O

InChI

InChI=1S/C20H17ClN4O3S/c1-3-8-29-20-23-19-16(24-25-20)12-6-4-5-7-14(12)22-18(28-19)11-9-13(21)17(26)15(10-11)27-2/h3-7,9-10,18,22,26H,1,8H2,2H3/t18-/m0/s1

InChI Key

VDIVWOJRGZTCSM-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02377363

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.9

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.555

Distribution Coefficient, logD

4.483

Water Solubility, LogSw

-4.44

Polar Surface Area

75.407

Acid Dissociation Constant (pKa)

8.15

Base Dissociation Constant (pKb)

-0.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

5511-0474 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 5511-0474 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5511-0474?
Check Price and Availability of 5511-0474, 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 5511-0474 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5511-0474
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5511-0474
  • 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 5511-0474 available by request