5511-0464 Screening compound: 3-(ethylsulfanyl)-6-(2-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

5511-0464 Screening compound: 3-(ethylsulfanyl)-6-(2-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
5511-0464 Screening compound: 3-(ethylsulfanyl)-6-(2-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5511-0464
3-(ethylsulfanyl)-6-(2-methylphenyl)-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

5511-0464

Molecular Formula

C19H18N4OS (C19 H18 N4 OS)

Compound Name

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

IUPAC name

5-(ethylsulfanyl)-9-(2-methylphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCSc1nnc(-c(cccc2)c2NC(c2c(C)cccc2)O2)c2n1

InChI

InChI=1S/C19H18N4OS/c1-3-25-19-21-18-16(22-23-19)14-10-6-7-11-15(14)20-17(24-18)13-9-5-4-8-12(13)2/h4-11,17,20H,3H2,1-2H3/t17-/m0/s1

InChI Key

VHSHCJSEUPXBEP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01448669

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.430

Distribution Coefficient, logD

4.430

Water Solubility, LogSw

-4.36

Polar Surface Area

52.297

Acid Dissociation Constant (pKa)

17.83

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

5511-0464 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 5511-0464 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5511-0464?
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What is the minimum amount of 5511-0464 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5511-0464
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5511-0464
  • 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 5511-0464 available by request