S033-1077 Screening compound: (1R,4S,6S)-N~2~-phenethyl-6-[(3-pyridylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide

S033-1077 Screening compound: (1R,4S,6S)-N~2~-phenethyl-6-[(3-pyridylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide
S033-1077 Screening compound: (1R,4S,6S)-N~2~-phenethyl-6-[(3-pyridylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S033-1077
(1R,4S,6S)-N~2~-phenethyl-6-[(3-pyridylsulfonyl)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

S033-1077

Molecular Formula

C20H24N4O3S (C20 H24 N4 O3 S)

Compound Name

(1R,4S,6S)-N~2~-phenethyl-6-[(3-pyridylsulfonyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxamide

IUPAC name

(1R4S6S)-N-(2-phenylethyl)-6-(pyridine-3-sulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide

SMILES

O=C(NCCc1ccccc1)N(C[C@@H](C1)C2)[C@@H]2[C@@H]1NS(c1cnccc1)(=O)=O

InChI

InChI=1S/C20H24N4O3S/c25-20(22-10-8-15-5-2-1-3-6-15)24-14-16-11-18(19(24)12-16)23-28(26,27)17-7-4-9-21-13-17/h1-7,9,13,16,18-19,23H,8,10-12,14H2,(H,22,25)/t16-,18+,19-/m0/s1

InChI Key

QWOMBUQMRWWZQZ-UHOSZYNNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.361

Distribution Coefficient, logD

2.361

Water Solubility, LogSw

-2.48

Polar Surface Area

78.159

Acid Dissociation Constant (pKa)

10.89

Base Dissociation Constant (pKb)

0.49

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.00

S033-1077 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

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)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S033-1077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S033-1077?
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What is the minimum amount of S033-1077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S033-1077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S033-1077
  • 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 S033-1077 available by request