S035-0696 Screening compound: (1S,4S,5S)-N~2~-phenethyl-5-[(phenylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide

S035-0696 Screening compound: (1S,4S,5S)-N~2~-phenethyl-5-[(phenylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide
S035-0696 Screening compound: (1S,4S,5S)-N~2~-phenethyl-5-[(phenylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S035-0696
(1S,4S,5S)-N~2~-phenethyl-5-[(phenylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-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

S035-0696

Molecular Formula

C21H25N3O3S (C21 H25 N3 O3 S)

Compound Name

(1S,4S,5S)-N~2~-phenethyl-5-[(phenylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide

IUPAC name

(1S4S5S)-5-benzenesulfonamido-N-(2-phenylethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

SMILES

O=C(NCCc1ccccc1)N(C[C@@H]1C2)[C@@H]2C[C@@H]1NS(c1ccccc1)(=O)=O

InChI

InChI=1S/C21H25N3O3S/c25-21(22-12-11-16-7-3-1-4-8-16)24-15-17-13-18(24)14-20(17)23-28(26,27)19-9-5-2-6-10-19/h1-10,17-18,20,23H,11-15H2,(H,22,25)/t17-,18-,20-/m0/s1

InChI Key

YNYATISQWJIIJH-BJLQDIEVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.067

Distribution Coefficient, logD

3.067

Water Solubility, LogSw

-3.57

Polar Surface Area

68.818

Acid Dissociation Constant (pKa)

11.30

Base Dissociation Constant (pKb)

0.28

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.10

S035-0696 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S035-0696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S035-0696?
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What is the minimum amount of S035-0696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S035-0696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S035-0696
  • 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 S035-0696 available by request