D127-0042 Screening compound: (1R,3R,6R,7R,9S)-N~9~-benzyl-N~9~-isopropyl-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide

D127-0042 Screening compound: (1R,3R,6R,7R,9S)-N~9~-benzyl-N~9~-isopropyl-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
D127-0042 Screening compound: (1R,3R,6R,7R,9S)-N~9~-benzyl-N~9~-isopropyl-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D127-0042
(1R,3R,6R,7R,9S)-N~9~-benzyl-N~9~-isopropyl-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-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

D127-0042

Molecular Formula

C19H23NO3 (C19 H23 NO3)

Compound Name

(1R,3R,6R,7R,9S)-N~9~-benzyl-N~9~-isopropyl-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide

IUPAC name

(1R3R6R7R9S)-N-benzyl-5-oxo-N-(propan-2-yl)-4-oxatricyclo[4.2.1.0^{37}]nonane-9-carboxamide

SMILES

CC(C)N(Cc1ccccc1)C([C@H]([C@@H](C[C@@H]12)C[C@@H]2O2)[C@H]1C2=O)=O

InChI

InChI=1S/C19H23NO3/c1-11(2)20(10-12-6-4-3-5-7-12)18(21)16-13-8-14-15(9-13)23-19(22)17(14)16/h3-7,11,13-17H,8-10H2,1-2H3/t13-,14-,15+,16+,17-/m0/s1

InChI Key

UOVFHRNWEFHUSF-SIRPWMCASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.598

Distribution Coefficient, logD

2.598

Water Solubility, LogSw

-2.86

Polar Surface Area

38.633

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

57.90

D127-0042 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 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)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D127-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D127-0042?
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What is the minimum amount of D127-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D127-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D127-0042
  • 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 D127-0042 available by request