P891-0117 Screening compound: 1-[(2-chlorophenyl)methyl]-4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepane

P891-0117 Screening compound: 1-[(2-chlorophenyl)methyl]-4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepane
P891-0117 Screening compound: 1-[(2-chlorophenyl)methyl]-4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound P891-0117
1-[(2-chlorophenyl)methyl]-4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepane

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

P891-0117

Molecular Formula

C21H24ClN5O (C21 H24 ClN5 O)

Compound Name

1-[(2-chlorophenyl)methyl]-4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepane

IUPAC name

1-[(2-chlorophenyl)methyl]-4-[3-(3-ethyl-124-oxadiazol-5-yl)pyridin-2-yl]-14-diazepane

SMILES

CCc1noc(-c2cccnc2N2CCN(Cc(cccc3)c3Cl)CCC2)n1

InChI

InChI=1S/C21H24ClN5O/c1-2-19-24-21(28-25-19)17-8-5-10-23-20(17)27-12-6-11-26(13-14-27)15-16-7-3-4-9-18(16)22/h3-5,7-10H,2,6,11-15H2,1H3

InChI Key

LOKIKPPMVLBEGQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29026876

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

397.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.265

Distribution Coefficient, logD

4.070

Water Solubility, LogSw

-4.39

Polar Surface Area

49.211

Acid Dissociation Constant (pKa)

23.45

Base Dissociation Constant (pKb)

7.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

P891-0117 in Drug Discovery

Included in Screening Libraries

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with P891-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P891-0117?
Check Price and Availability of P891-0117, 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 P891-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P891-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P891-0117
  • 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 P891-0117 available by request