E859-0171 Screening compound: 1-(1-{3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl}piperidine-4-carbonyl)azepane

E859-0171 Screening compound: 1-(1-{3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl}piperidine-4-carbonyl)azepane
E859-0171 Screening compound: 1-(1-{3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl}piperidine-4-carbonyl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound E859-0171
1-(1-{3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl}piperidine-4-carbonyl)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

E859-0171

Molecular Formula

C25H32N6O (C25 H32 N6 O)

Compound Name

1-(1-{3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl}piperidine-4-carbonyl)azepane

IUPAC name

1-(1-{34-dimethyl-2-phenyl-2H-pyrazolo[34-d]pyridazin-7-yl}piperidine-4-carbonyl)azepane

SMILES

Cc(n(-c1ccccc1)nc12)c2c(C)nnc1N(CC1)CCC1C(N1CCCCCC1)=O

InChI

InChI=1S/C25H32N6O/c1-18-22-19(2)31(21-10-6-5-7-11-21)28-23(22)24(27-26-18)29-16-12-20(13-17-29)25(32)30-14-8-3-4-9-15-30/h5-7,10-11,20H,3-4,8-9,12-17H2,1-2H3

InChI Key

BQYKHYPAENPABV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14923637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.577

Distribution Coefficient, logD

3.565

Water Solubility, LogSw

-3.69

Polar Surface Area

57.250

Acid Dissociation Constant (pKa)

22.16

Base Dissociation Constant (pKb)

5.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.00

E859-0171 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with E859-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E859-0171?
Check Price and Availability of E859-0171, 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 E859-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E859-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E859-0171
  • 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 E859-0171 available by request