S727-0068 Screening compound: {1-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

S727-0068 Screening compound: {1-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
S727-0068 Screening compound: {1-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S727-0068
{1-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

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

S727-0068

Molecular Formula

C16H15N5O2 (C16 H15 N5 O2)

Compound Name

{1-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

IUPAC name

{1-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]-1H-123-triazol-4-yl}methanol

SMILES

OCc1cn(C(C2)CN2C(c2nccc3ccccc23)=O)nn1

InChI

InChI=1S/C16H15N5O2/c22-10-12-7-21(19-18-12)13-8-20(9-13)16(23)15-14-4-2-1-3-11(14)5-6-17-15/h1-7,13,22H,8-10H2

InChI Key

GNDAJOXPZORMKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31972627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

309.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.149

Distribution Coefficient, logD

0.149

Water Solubility, LogSw

-1.61

Polar Surface Area

70.248

Acid Dissociation Constant (pKa)

15.35

Base Dissociation Constant (pKb)

3.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

S727-0068 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S727-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S727-0068?
Check Price and Availability of S727-0068, 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 S727-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S727-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S727-0068
  • 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 S727-0068 available by request