D754-0054 Screening compound: 3,6-dimethyl-N~4~-[(2S)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylpropyl]isoxazolo[5,4-b]pyridine-4-carboxamide

D754-0054 Screening compound: 3,6-dimethyl-N~4~-[(2S)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylpropyl]isoxazolo[5,4-b]pyridine-4-carboxamide
D754-0054 Screening compound: 3,6-dimethyl-N~4~-[(2S)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylpropyl]isoxazolo[5,4-b]pyridine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D754-0054
3,6-dimethyl-N~4~-[(2S)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylpropyl]isoxazolo[5,4-b]pyridine-4-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

D754-0054

Molecular Formula

C26H24N4O3 (C26 H24 N4 O3)

Compound Name

3,6-dimethyl-N~4~-[(2S)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylpropyl]isoxazolo[5,4-b]pyridine-4-carboxamide

IUPAC name

36-dimethyl-N-[(2S)-3-(1-oxo-23-dihydro-1H-isoindol-2-yl)-2-phenylpropyl]-[12]oxazolo[54-b]pyridine-4-carboxamide

SMILES

Cc1noc2nc(C)cc(C(NC[C@@H](CN(Cc3c4cccc3)C4=O)c3ccccc3)=O)c12

InChI

InChI=1S/C26H24N4O3/c1-16-12-22(23-17(2)29-33-25(23)28-16)24(31)27-13-20(18-8-4-3-5-9-18)15-30-14-19-10-6-7-11-21(19)26(30)32/h3-12,20H,13-15H2,1-2H3,(H,27,31)/t20-/m0/s1

InChI Key

XGPUDQRTRURFAU-FQEVSTJZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.921

Distribution Coefficient, logD

3.921

Water Solubility, LogSw

-4.12

Polar Surface Area

71.899

Acid Dissociation Constant (pKa)

13.24

Base Dissociation Constant (pKb)

1.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.08

D754-0054 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D754-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D754-0054?
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What is the minimum amount of D754-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D754-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D754-0054
  • 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 D754-0054 available by request