D101-0062 Screening compound: N-cyclohexyl-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide

D101-0062 Screening compound: N-cyclohexyl-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
D101-0062 Screening compound: N-cyclohexyl-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D101-0062
N-cyclohexyl-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide

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

D101-0062

Molecular Formula

C27H28N4O4 (C27 H28 N4 O4)

Compound Name

N-cyclohexyl-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide

IUPAC name

N-cyclohexyl-4-(13-dioxo-23-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-124-oxadiazol-5-yl)methyl]butanamide

SMILES

O=C(CCCN(C(c1c2cccc1)=O)C2=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1

InChI

InChI=1S/C27H28N4O4/c32-24(16-9-17-30-26(33)21-14-7-8-15-22(21)27(30)34)31(20-12-5-2-6-13-20)18-23-28-25(29-35-23)19-10-3-1-4-11-19/h1,3-4,7-8,10-11,14-15,20H,2,5-6,9,12-13,16-18H2

InChI Key

IJERPWYFYWUROE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07629420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.479

Distribution Coefficient, logD

4.479

Water Solubility, LogSw

-4.37

Polar Surface Area

75.741

Acid Dissociation Constant (pKa)

24.45

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

D101-0062 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

MCL1 Targeted Library (12200 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D101-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D101-0062?
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What is the minimum amount of D101-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D101-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D101-0062
  • 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 D101-0062 available by request