SB21-1226 Screening compound: 2-(1-azepanyl)-1-((2S,4S)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-1-ethanone

SB21-1226 Screening compound: 2-(1-azepanyl)-1-((2S,4S)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-1-ethanone
SB21-1226 Screening compound: 2-(1-azepanyl)-1-((2S,4S)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-1226
2-(1-azepanyl)-1-((2S,4S)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}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

SB21-1226

Molecular Formula

C20H31FN6O2 (C20 H31 FN6 O2)

Compound Name

2-(1-azepanyl)-1-((2S,4S)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-1-ethanone

IUPAC name

2-(azepan-1-yl)-1-[(2S4S)-4-fluoro-2-{[4-(pyrrolidine-1-carbonyl)-1H-123-triazol-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one

SMILES

O=C(CN1CCCCCC1)N(C1)[C@H](Cn2nnc(C(N3CCCC3)=O)c2)C[C@@H]1F

InChI

InChI=1S/C20H31FN6O2/c21-16-11-17(27(12-16)19(28)15-24-7-3-1-2-4-8-24)13-26-14-18(22-23-26)20(29)25-9-5-6-10-25/h14,16-17H,1-13,15H2/t16-,17+/m0/s1

InChI Key

XIEPJXQHCZCRAV-DLBZAZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.933

Distribution Coefficient, logD

0.282

Water Solubility, LogSw

-0.93

Polar Surface Area

64.168

Acid Dissociation Constant (pKa)

25.37

Base Dissociation Constant (pKb)

7.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

80.00

SB21-1226 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB21-1226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1226?
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What is the minimum amount of SB21-1226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1226
  • 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 SB21-1226 available by request