T787-4610 Screening compound: 4-{[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl}benzonitrile

T787-4610 Screening compound: 4-{[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl}benzonitrile
T787-4610 Screening compound: 4-{[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound T787-4610
4-{[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl}benzonitrile

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

T787-4610

Molecular Formula

C21H27N3O4S (C21 H27 N3 O4 S)

Compound Name

4-{[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl}benzonitrile

IUPAC name

4-{[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl}benzonitrile

SMILES

N#Cc(cc1)ccc1S(N(C1)CC2(CCOCC2)C1C(N1CCCCC1)=O)(=O)=O

InChI

InChI=1S/C21H27N3O4S/c22-14-17-4-6-18(7-5-17)29(26,27)24-15-19(20(25)23-10-2-1-3-11-23)21(16-24)8-12-28-13-9-21/h4-7,19H,1-3,8-13,15-16H2/t19-/m0/s1

InChI Key

RWTXRATZASXUNJ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD29032190

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.734

Distribution Coefficient, logD

1.734

Water Solubility, LogSw

-2.61

Polar Surface Area

73.716

Acid Dissociation Constant (pKa)

25.36

Base Dissociation Constant (pKb)

-0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

T787-4610 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Integrin Receptors Targeted library (1715 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • GPCR
  • Others
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T787-4610 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T787-4610?
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What is the minimum amount of T787-4610 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T787-4610
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T787-4610
  • 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 T787-4610 available by request