5511-0466 Screening compound: 3-(allylsulfanyl)-6-(4-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

5511-0466 Screening compound: 3-(allylsulfanyl)-6-(4-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
5511-0466 Screening compound: 3-(allylsulfanyl)-6-(4-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5511-0466
3-(allylsulfanyl)-6-(4-chlorophenyl)-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

5511-0466

Molecular Formula

C19H15ClN4OS (C19 H15 ClN4 OS)

Compound Name

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

IUPAC name

9-(4-chlorophenyl)-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(cc2)ccc2Cl)O2)c2n1

InChI

InChI=1S/C19H15ClN4OS/c1-2-11-26-19-22-18-16(23-24-19)14-5-3-4-6-15(14)21-17(25-18)12-7-9-13(20)10-8-12/h2-10,17,21H,1,11H2/t17-/m0/s1

InChI Key

URNOUNBWWSJXPP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02377001

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.87

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.883

Distribution Coefficient, logD

4.883

Water Solubility, LogSw

-5.21

Polar Surface Area

52.297

Acid Dissociation Constant (pKa)

17.73

Base Dissociation Constant (pKb)

-1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.50

5511-0466 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 5511-0466 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5511-0466?
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What is the minimum amount of 5511-0466 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5511-0466
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5511-0466
  • 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 5511-0466 available by request