S895-0318 Screening compound: 3'-(METHOXYMETHYL)-N-(2-PHENYLETHYL)-5',6',8',9'-TETRAHYDRO-1H-SPIRO[PIPERIDINE-4,7'-[1,2,4]TRIAZOLO[4,3-A]AZEPINE]-1-CARBOXAMIDE

S895-0318 Screening compound: 3'-(METHOXYMETHYL)-N-(2-PHENYLETHYL)-5',6',8',9'-TETRAHYDRO-1H-SPIRO[PIPERIDINE-4,7'-[1,2,4]TRIAZOLO[4,3-A]AZEPINE]-1-CARBOXAMIDE
S895-0318 Screening compound: 3'-(METHOXYMETHYL)-N-(2-PHENYLETHYL)-5',6',8',9'-TETRAHYDRO-1H-SPIRO[PIPERIDINE-4,7'-[1,2,4]TRIAZOLO[4,3-A]AZEPINE]-1-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S895-0318
3'-(METHOXYMETHYL)-N-(2-PHENYLETHYL)-5',6',8',9'-TETRAHYDRO-1H-SPIRO[PIPERIDINE-4,7'-[1,2,4]TRIAZOLO[4,3-A]AZEPINE]-1-CARBOXAMIDE

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

S895-0318

Molecular Formula

C22H31N5O2 (C22 H31 N5 O2)

Compound Name

3'-(METHOXYMETHYL)-N-(2-PHENYLETHYL)-5',6',8',9'-TETRAHYDRO-1H-SPIRO[PIPERIDINE-4,7'-[1,2,4]TRIAZOLO[4,3-A]AZEPINE]-1-CARBOXAMIDE

IUPAC name

3-(methoxymethyl)-N-(2-phenylethyl)-5689-tetrahydrospiro[[124]triazolo[43-a]azepine-74'-piperidine]-1'-carboxamide

SMILES

COCc1nnc2n1CCC(CC1)(CCN1C(NCCc1ccccc1)=O)CC2

InChI

InChI=1S/C22H31N5O2/c1-29-17-20-25-24-19-7-9-22(12-16-27(19)20)10-14-26(15-11-22)21(28)23-13-8-18-5-3-2-4-6-18/h2-6H,7-17H2,1H3,(H,23,28)

InChI Key

KRHFZEQMQODGEX-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.355

Distribution Coefficient, logD

1.355

Water Solubility, LogSw

-1.69

Polar Surface Area

61.295

Acid Dissociation Constant (pKa)

15.89

Base Dissociation Constant (pKb)

4.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

59.09

S895-0318 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S895-0318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S895-0318?
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What is the minimum amount of S895-0318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S895-0318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S895-0318
  • 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 S895-0318 available by request