SB21-0447 Screening compound: N~4~-benzyl-1-{[(2S,4S)-1-(2-cyclopentylacetyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

SB21-0447 Screening compound: N~4~-benzyl-1-{[(2S,4S)-1-(2-cyclopentylacetyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
SB21-0447 Screening compound: N~4~-benzyl-1-{[(2S,4S)-1-(2-cyclopentylacetyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-0447
N~4~-benzyl-1-{[(2S,4S)-1-(2-cyclopentylacetyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-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

SB21-0447

Molecular Formula

C22H28FN5O2 (C22 H28 FN5 O2)

Compound Name

N~4~-benzyl-1-{[(2S,4S)-1-(2-cyclopentylacetyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

IUPAC name

N-benzyl-1-{[(2S4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-2-yl]methyl}-1H-123-triazole-4-carboxamide

SMILES

O=C(CC1CCCC1)N(C1)[C@H](Cn2nnc(C(NCc3ccccc3)=O)c2)C[C@@H]1F

InChI

InChI=1S/C22H28FN5O2/c23-18-11-19(28(13-18)21(29)10-16-6-4-5-7-16)14-27-15-20(25-26-27)22(30)24-12-17-8-2-1-3-9-17/h1-3,8-9,15-16,18-19H,4-7,10-14H2,(H,24,30)/t18-,19+/m0/s1

InChI Key

MHWRIPTZLMWTAN-RBUKOAKNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.471

Distribution Coefficient, logD

2.471

Water Solubility, LogSw

-2.57

Polar Surface Area

67.790

Acid Dissociation Constant (pKa)

11.84

Base Dissociation Constant (pKb)

-3.12

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

54.54

SB21-0447 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with SB21-0447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-0447?
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What is the minimum amount of SB21-0447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-0447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-0447
  • 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 SB21-0447 available by request