S635-0045 Screening compound: 4-{[4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]carbonyl}benzonitrile

S635-0045 Screening compound: 4-{[4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]carbonyl}benzonitrile
S635-0045 Screening compound: 4-{[4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S635-0045
4-{[4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]carbonyl}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

S635-0045

Molecular Formula

C17H21N3O2 (C17 H21 N3 O2)

Compound Name

4-{[4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]carbonyl}benzonitrile

IUPAC name

n/a

SMILES

N#Cc(cc1)ccc1C(N1CC2(CCNCC2)C(CO)C1)=O

InChI

InChI=1S/C17H21N3O2/c18-9-13-1-3-14(4-2-13)16(22)20-10-15(11-21)17(12-20)5-7-19-8-6-17/h1-4,15,19,21H,5-8,10-12H2/t15-/m0/s1

InChI Key

DQJPTNKKBWWHCL-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD29014007

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

299.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

-0.239

Distribution Coefficient, logD

-3.095

Water Solubility, LogSw

-1.60

Polar Surface Area

63.172

Acid Dissociation Constant (pKa)

15.87

Base Dissociation Constant (pKb)

10.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.90

S635-0045 in Drug Discovery

Included in Screening Libraries

Integrin Receptors Targeted library (1715 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

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S635-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S635-0045?
Check Price and Availability of S635-0045, 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 S635-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S635-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S635-0045
  • 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 S635-0045 available by request