P596-0414 Screening compound: 1-{3-[1-(propan-2-yl)-1H-1,2,3-benzotriazol-6-yl]-1,2,4-oxadiazol-5-yl}isoquinoline

P596-0414 Screening compound: 1-{3-[1-(propan-2-yl)-1H-1,2,3-benzotriazol-6-yl]-1,2,4-oxadiazol-5-yl}isoquinoline
P596-0414 Screening compound: 1-{3-[1-(propan-2-yl)-1H-1,2,3-benzotriazol-6-yl]-1,2,4-oxadiazol-5-yl}isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound P596-0414
1-{3-[1-(propan-2-yl)-1H-1,2,3-benzotriazol-6-yl]-1,2,4-oxadiazol-5-yl}isoquinoline

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

P596-0414

Molecular Formula

C20H16N6O (C20 H16 N6 O)

Compound Name

1-{3-[1-(propan-2-yl)-1H-1,2,3-benzotriazol-6-yl]-1,2,4-oxadiazol-5-yl}isoquinoline

IUPAC name

1-{3-[1-(propan-2-yl)-1H-123-benzotriazol-6-yl]-124-oxadiazol-5-yl}isoquinoline

SMILES

CC(C)n1nnc(cc2)c1cc2-c1noc(-c2nccc3ccccc23)n1

InChI

InChI=1S/C20H16N6O/c1-12(2)26-17-11-14(7-8-16(17)23-25-26)19-22-20(27-24-19)18-15-6-4-3-5-13(15)9-10-21-18/h3-12H,1-2H3

InChI Key

IWSBBHIJIJVILE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27606064

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.198

Distribution Coefficient, logD

4.198

Water Solubility, LogSw

-4.17

Polar Surface Area

67.357

Acid Dissociation Constant (pKa)

23.06

Base Dissociation Constant (pKb)

2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

P596-0414 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Anti-Inflammatory Library (24602 compounds)

Antifungal Library (16415 compounds)

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

CNS Targets (44014 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Agro:
  • Agro
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with P596-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P596-0414?
Check Price and Availability of P596-0414, 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 P596-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P596-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P596-0414
  • 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 P596-0414 available by request