6188-0299 Screening compound: 1-[6-(5-bromo-2-methoxyphenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

6188-0299 Screening compound: 1-[6-(5-bromo-2-methoxyphenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
6188-0299 Screening compound: 1-[6-(5-bromo-2-methoxyphenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6188-0299
1-[6-(5-bromo-2-methoxyphenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

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

6188-0299

Molecular Formula

C21H19BrN4O3S (C21 H19 BrN4 O3 S)

Compound Name

1-[6-(5-bromo-2-methoxyphenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[9-(5-bromo-2-methoxyphenyl)-5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CCSc1nnc(-c(cccc2)c2N(C(c(cc(cc2)Br)c2OC)O2)C(C)=O)c2n1

InChI

InChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19-18(24-25-21)14-7-5-6-8-16(14)26(12(2)27)20(29-19)15-11-13(22)9-10-17(15)28-3/h5-11,20H,4H2,1-3H3/t20-/m0/s1

InChI Key

BPZKDLBIHMSQFP-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02378139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.472

Distribution Coefficient, logD

4.472

Water Solubility, LogSw

-4.50

Polar Surface Area

62.269

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

6188-0299 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with 6188-0299 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6188-0299?
Check Price and Availability of 6188-0299, 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 6188-0299 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6188-0299
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6188-0299
  • 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 6188-0299 available by request