SB21-1252 Screening compound: 1-{[(2S,4S)-4-fluoro-1-(2,4,5-trimethoxybenzyl)tetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

SB21-1252 Screening compound: 1-{[(2S,4S)-4-fluoro-1-(2,4,5-trimethoxybenzyl)tetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
SB21-1252 Screening compound: 1-{[(2S,4S)-4-fluoro-1-(2,4,5-trimethoxybenzyl)tetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-1252
1-{[(2S,4S)-4-fluoro-1-(2,4,5-trimethoxybenzyl)tetrahydro-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

SB21-1252

Molecular Formula

C18H24FN5O4 (C18 H24 FN5 O4)

Compound Name

1-{[(2S,4S)-4-fluoro-1-(2,4,5-trimethoxybenzyl)tetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-{[(2S4S)-4-fluoro-1-[(245-trimethoxyphenyl)methyl]pyrrolidin-2-yl]methyl}-1H-123-triazole-4-carboxamide

SMILES

COc(cc1OC)c(CN(C2)[C@H](Cn3nnc(C(N)=O)c3)C[C@@H]2F)cc1OC

InChI

InChI=1S/C18H24FN5O4/c1-26-15-6-17(28-3)16(27-2)4-11(15)7-23-8-12(19)5-13(23)9-24-10-14(18(20)25)21-22-24/h4,6,10,12-13H,5,7-9H2,1-3H3,(H2,20,25)/t12-,13+/m0/s1

InChI Key

BDYDRCHKGFVIGO-QWHCGFSZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.460

Distribution Coefficient, logD

0.394

Water Solubility, LogSw

-1.12

Polar Surface Area

87.546

Acid Dissociation Constant (pKa)

14.19

Base Dissociation Constant (pKb)

6.62

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

SB21-1252 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 SB21-1252 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1252?
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What is the minimum amount of SB21-1252 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1252
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1252
  • 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 SB21-1252 available by request