S591-0081 Screening compound: 1-(1-methyl-1H-indazole-3-carbonyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

S591-0081 Screening compound: 1-(1-methyl-1H-indazole-3-carbonyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine
S591-0081 Screening compound: 1-(1-methyl-1H-indazole-3-carbonyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0081
1-(1-methyl-1H-indazole-3-carbonyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

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

S591-0081

Molecular Formula

C21H30N4O2 (C21 H30 N4 O2)

Compound Name

1-(1-methyl-1H-indazole-3-carbonyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

IUPAC name

1-(1-methyl-1H-indazole-3-carbonyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

SMILES

CC(C)CN(C(C1)CN1C(c1nn(C)c2c1cccc2)=O)C1CCOCC1

InChI

InChI=1S/C21H30N4O2/c1-15(2)12-25(16-8-10-27-11-9-16)17-13-24(14-17)21(26)20-18-6-4-5-7-19(18)23(3)22-20/h4-7,15-17H,8-14H2,1-3H3

InChI Key

NJIQXFXFXKYYRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31991083

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.49

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

2.469

Distribution Coefficient, logD

0.931

Water Solubility, LogSw

-2.48

Polar Surface Area

41.430

Acid Dissociation Constant (pKa)

26.24

Base Dissociation Constant (pKb)

8.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

S591-0081 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS Targets (44014 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S591-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0081?
Check Price and Availability of S591-0081, 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 S591-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0081
  • 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 S591-0081 available by request