6188-0228 Screening compound: 10-bromo-6-(4,6-dimethyl-3-cyclohexenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6188-0228 Screening compound: 10-bromo-6-(4,6-dimethyl-3-cyclohexenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
6188-0228 Screening compound: 10-bromo-6-(4,6-dimethyl-3-cyclohexenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6188-0228
10-bromo-6-(4,6-dimethyl-3-cyclohexenyl)-3-(methylsulfanyl)-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

6188-0228

Molecular Formula

C19H21BrN4OS (C19 H21 BrN4 OS)

Compound Name

10-bromo-6-(4,6-dimethyl-3-cyclohexenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

14-bromo-9-(46-dimethylcyclohex-3-en-1-yl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CC(CC(C)=CC1)C1C1Oc2nc(SC)nnc2-c(cc(cc2)Br)c2N1

InChI

InChI=1S/C19H21BrN4OS/c1-10-4-6-13(11(2)8-10)17-21-15-7-5-12(20)9-14(15)16-18(25-17)22-19(26-3)24-23-16/h4-5,7,9,11,13,17,21H,6,8H2,1-3H3

InChI Key

JGMCBJMVRNZPQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03718906

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.785

Distribution Coefficient, logD

5.785

Water Solubility, LogSw

-5.56

Polar Surface Area

52.490

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

42.10

6188-0228 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6188-0228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6188-0228?
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What is the minimum amount of 6188-0228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6188-0228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6188-0228
  • 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 6188-0228 available by request