6395-0023 Screening compound: 1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone

6395-0023 Screening compound: 1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone
6395-0023 Screening compound: 1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6395-0023
1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-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

6395-0023

Molecular Formula

C16H18BrN3O (C16 H18 BrN3 O)

Compound Name

1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone

IUPAC name

1-[(2R3S)-3-(4-bromophenyl)-145-triazatricyclo[5.2.2.0^{26}]undec-5-en-4-yl]ethan-1-one

SMILES

CC(N1N=C2C(CC3)CCN3[C@H]2[C@H]1c(cc1)ccc1Br)=O

InChI

InChI=1S/C16H18BrN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3/t15-,16-/m1/s1

InChI Key

YHNOBRWBDPYSQK-HZPDHXFCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.24

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.073

Distribution Coefficient, logD

3.073

Water Solubility, LogSw

-2.80

Polar Surface Area

29.542

Acid Dissociation Constant (pKa)

18.87

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

6395-0023 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Ion Channels Focused Library (26372 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Structure:
  • Pool
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6395-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6395-0023?
Check Price and Availability of 6395-0023, 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 6395-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6395-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6395-0023
  • 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 6395-0023 available by request