SB53-0942 Screening compound: 2-(1-azepanyl)-1-[(3S,4R)-3-[(dimethylamino)methyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone

SB53-0942 Screening compound: 2-(1-azepanyl)-1-[(3S,4R)-3-[(dimethylamino)methyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone
SB53-0942 Screening compound: 2-(1-azepanyl)-1-[(3S,4R)-3-[(dimethylamino)methyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB53-0942
2-(1-azepanyl)-1-[(3S,4R)-3-[(dimethylamino)methyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone

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

SB53-0942

Molecular Formula

C23H33N5O2 (C23 H33 N5 O2)

Compound Name

2-(1-azepanyl)-1-[(3S,4R)-3-[(dimethylamino)methyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone

IUPAC name

2-(azepan-1-yl)-1-[(3S4R)-3-[(dimethylamino)methyl]-4-(5-phenyl-134-oxadiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

SMILES

CN(C)C[C@@H](CN(C1)C(CN2CCCCCC2)=O)[C@H]1c1nnc(-c2ccccc2)o1

InChI

InChI=1S/C23H33N5O2/c1-26(2)14-19-15-28(21(29)17-27-12-8-3-4-9-13-27)16-20(19)23-25-24-22(30-23)18-10-6-5-7-11-18/h5-7,10-11,19-20H,3-4,8-9,12-17H2,1-2H3/t19-,20-/m1/s1

InChI Key

HULQEGMXORWIJU-WOJBJXKFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.225

Distribution Coefficient, logD

-0.243

Water Solubility, LogSw

-2.60

Polar Surface Area

55.059

Acid Dissociation Constant (pKa)

23.90

Base Dissociation Constant (pKb)

9.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.87

SB53-0942 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 SB53-0942 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB53-0942?
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What is the minimum amount of SB53-0942 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB53-0942
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB53-0942
  • 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 SB53-0942 available by request