P891-0196 Screening compound: 1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepane

P891-0196 Screening compound: 1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepane
P891-0196 Screening compound: 1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound P891-0196
1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}-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

P891-0196

Molecular Formula

C23H26F3N5O (C23 H26 F3 N5 O)

Compound Name

1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepane

IUPAC name

1-{3-[3-(propan-2-yl)-124-oxadiazol-5-yl]pyridin-2-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}-14-diazepane

SMILES

CC(C)c1noc(-c2cccnc2N2CCN(Cc3cccc(C(F)(F)F)c3)CCC2)n1

InChI

InChI=1S/C23H26F3N5O/c1-16(2)20-28-22(32-29-20)19-8-4-9-27-21(19)31-11-5-10-30(12-13-31)15-17-6-3-7-18(14-17)23(24,25)26/h3-4,6-9,14,16H,5,10-13,15H2,1-2H3

InChI Key

BILRZQQTQCJWRC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29031335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.935

Distribution Coefficient, logD

4.740

Water Solubility, LogSw

-4.57

Polar Surface Area

48.220

Acid Dissociation Constant (pKa)

23.45

Base Dissociation Constant (pKb)

7.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

P891-0196 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with P891-0196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P891-0196?
Check Price and Availability of P891-0196, 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 P891-0196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P891-0196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P891-0196
  • 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 P891-0196 available by request