P313-0680 Screening compound: N-{3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

P313-0680 Screening compound: N-{3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
P313-0680 Screening compound: N-{3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P313-0680
N-{3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

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

P313-0680

Molecular Formula

C18H18N4O4S (C18 H18 N4 O4 S)

Compound Name

N-{3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

IUPAC name

N-{3-cyclobutyl-[124]triazolo[43-a]pyridin-8-yl}-23-dihydro-14-benzodioxine-6-sulfonamide

SMILES

O=S(c(cc1)cc2c1OCCO2)(Nc1cccn2c1nnc2C1CCC1)=O

InChI

InChI=1S/C18H18N4O4S/c23-27(24,13-6-7-15-16(11-13)26-10-9-25-15)21-14-5-2-8-22-17(12-3-1-4-12)19-20-18(14)22/h2,5-8,11-12,21H,1,3-4,9-10H2

InChI Key

SYIJNNDMPSQLPW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27571594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.866

Distribution Coefficient, logD

0.859

Water Solubility, LogSw

-2.36

Polar Surface Area

78.422

Acid Dissociation Constant (pKa)

9.14

Base Dissociation Constant (pKb)

1.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

P313-0680 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

KRAS-Targeted Library (16000 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Others
  • Kinases
Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with P313-0680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P313-0680?
Check Price and Availability of P313-0680, 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 P313-0680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P313-0680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P313-0680
  • 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 P313-0680 available by request