S631-0089 Screening compound: methyl 2-[(4-{1-oxo-3-phenyl-2-azaspiro[3.4]octan-2-yl}piperidine-1-carbonyl)amino]acetate

S631-0089 Screening compound: methyl 2-[(4-{1-oxo-3-phenyl-2-azaspiro[3.4]octan-2-yl}piperidine-1-carbonyl)amino]acetate
S631-0089 Screening compound: methyl 2-[(4-{1-oxo-3-phenyl-2-azaspiro[3.4]octan-2-yl}piperidine-1-carbonyl)amino]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound S631-0089
methyl 2-[(4-{1-oxo-3-phenyl-2-azaspiro[3.4]octan-2-yl}piperidine-1-carbonyl)amino]acetate

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

S631-0089

Molecular Formula

C22H29N3O4 (C22 H29 N3 O4)

Compound Name

methyl 2-[(4-{1-oxo-3-phenyl-2-azaspiro[3.4]octan-2-yl}piperidine-1-carbonyl)amino]acetate

IUPAC name

methyl 2-[(4-{1-oxo-3-phenyl-2-azaspiro[3.4]octan-2-yl}piperidine-1-carbonyl)amino]acetate

SMILES

COC(CNC(N(CC1)CCC1N(C(C12CCCC2)c2ccccc2)C1=O)=O)=O

InChI

InChI=1S/C22H29N3O4/c1-29-18(26)15-23-21(28)24-13-9-17(10-14-24)25-19(16-7-3-2-4-8-16)22(20(25)27)11-5-6-12-22/h2-4,7-8,17,19H,5-6,9-15H2,1H3,(H,23,28)/t19-/m0/s1

InChI Key

LZKCCJJWIXELQB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31987618

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.291

Distribution Coefficient, logD

2.291

Water Solubility, LogSw

-2.61

Polar Surface Area

63.211

Acid Dissociation Constant (pKa)

15.30

Base Dissociation Constant (pKb)

0.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.09

S631-0089 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S631-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S631-0089?
Check Price and Availability of S631-0089, 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 S631-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S631-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S631-0089
  • 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 S631-0089 available by request