SB21-1253 Screening compound: 1-{[(2S,4S)-1-(3,5-dimethylbenzoyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

SB21-1253 Screening compound: 1-{[(2S,4S)-1-(3,5-dimethylbenzoyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
SB21-1253 Screening compound: 1-{[(2S,4S)-1-(3,5-dimethylbenzoyl)-4-fluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-1253
1-{[(2S,4S)-1-(3,5-dimethylbenzoyl)-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

SB21-1253

Molecular Formula

C17H20FN5O2 (C17 H20 FN5 O2)

Compound Name

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

IUPAC name

1-{[(2S4S)-1-(35-dimethylbenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-1H-123-triazole-4-carboxamide

SMILES

Cc1cc(C(N(C2)[C@H](Cn3nnc(C(N)=O)c3)C[C@@H]2F)=O)cc(C)c1

InChI

InChI=1S/C17H20FN5O2/c1-10-3-11(2)5-12(4-10)17(25)23-7-13(18)6-14(23)8-22-9-15(16(19)24)20-21-22/h3-5,9,13-14H,6-8H2,1-2H3,(H2,19,24)/t13-,14+/m0/s1

InChI Key

OQFDWOAURULRKC-UONOGXRCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.215

Distribution Coefficient, logD

1.215

Water Solubility, LogSw

-1.49

Polar Surface Area

77.404

Acid Dissociation Constant (pKa)

14.19

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.18

SB21-1253 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB21-1253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1253?
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What is the minimum amount of SB21-1253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1253
  • 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 SB21-1253 available by request