S567-0454 Screening compound: 9-[(2,3-dihydro-1H-indol-1-yl)methyl]-3-(pyridine-4-carbonyl)-3-azaspiro[5.5]undecan-9-ol

S567-0454 Screening compound: 9-[(2,3-dihydro-1H-indol-1-yl)methyl]-3-(pyridine-4-carbonyl)-3-azaspiro[5.5]undecan-9-ol
S567-0454 Screening compound: 9-[(2,3-dihydro-1H-indol-1-yl)methyl]-3-(pyridine-4-carbonyl)-3-azaspiro[5.5]undecan-9-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S567-0454
9-[(2,3-dihydro-1H-indol-1-yl)methyl]-3-(pyridine-4-carbonyl)-3-azaspiro[5.5]undecan-9-ol

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

S567-0454

Molecular Formula

C25H31N3O2 (C25 H31 N3 O2)

Compound Name

9-[(2,3-dihydro-1H-indol-1-yl)methyl]-3-(pyridine-4-carbonyl)-3-azaspiro[5.5]undecan-9-ol

IUPAC name

9-[(23-dihydro-1H-indol-1-yl)methyl]-3-(pyridine-4-carbonyl)-3-azaspiro[5.5]undecan-9-ol

SMILES

OC(CN(CC1)c2c1cccc2)(CC1)CCC1(CC1)CCN1C(c1ccncc1)=O

InChI

InChI=1S/C25H31N3O2/c29-23(21-5-14-26-15-6-21)27-17-12-24(13-18-27)8-10-25(30,11-9-24)19-28-16-7-20-3-1-2-4-22(20)28/h1-6,14-15,30H,7-13,16-19H2

InChI Key

HNNJHILORIFPLR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224931

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.236

Distribution Coefficient, logD

2.233

Water Solubility, LogSw

-2.00

Polar Surface Area

44.737

Acid Dissociation Constant (pKa)

15.31

Base Dissociation Constant (pKb)

5.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.00

S567-0454 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S567-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S567-0454?
Check Price and Availability of S567-0454, 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 S567-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S567-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S567-0454
  • 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 S567-0454 available by request