6395-0031 Screening compound: 1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone

6395-0031 Screening compound: 1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone
6395-0031 Screening compound: 1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6395-0031
1-[(2R,3S)-3-(4-bromophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone

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

6395-0031

Molecular Formula

C17H20BrN3O (C17 H20 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-propanone

IUPAC name

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

SMILES

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

InChI

InChI=1S/C17H20BrN3O/c1-2-14(22)21-16(12-3-5-13(18)6-4-12)17-15(19-21)11-7-9-20(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3/t16-,17-/m1/s1

InChI Key

RBCAUBRLFONCEC-IAGOWNOFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.27

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.601

Distribution Coefficient, logD

3.601

Water Solubility, LogSw

-3.32

Polar Surface Area

28.547

Acid Dissociation Constant (pKa)

19.45

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.90

6395-0031 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Targets:
  • Ion Channels
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6395-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6395-0031?
Check Price and Availability of 6395-0031, 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 6395-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6395-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6395-0031
  • 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 6395-0031 available by request