J006-1131 Screening compound: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane

J006-1131 Screening compound: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
J006-1131 Screening compound: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound J006-1131
1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane

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

J006-1131

Molecular Formula

C17H25N3S (C17 H25 N3 S)

Compound Name

1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane

IUPAC name

1-[(13-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane

SMILES

Cc1c(C2N(Cc3cn(C)nc3C)CCCCC2)scc1

InChI

InChI=1S/C17H25N3S/c1-13-8-10-21-17(13)16-7-5-4-6-9-20(16)12-15-11-19(3)18-14(15)2/h8,10-11,16H,4-7,9,12H2,1-3H3/t16-/m0/s1

InChI Key

RQYQWMRZBKQFGS-INIZCTEOSA-N

MDL Number (MFCD)

MFCD15077887

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.47

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.359

Distribution Coefficient, logD

-0.434

Water Solubility, LogSw

-3.21

Polar Surface Area

20.070

Acid Dissociation Constant (pKa)

24.16

Base Dissociation Constant (pKb)

11.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.80

J006-1131 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J006-1131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J006-1131?
Check Price and Availability of J006-1131, 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 J006-1131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J006-1131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J006-1131
  • 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 J006-1131 available by request