SB21-1090 Screening compound: 1-({(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-N~4~,N~4~-dimethyl-1H-1,2,3-triazole-4-carboxamide

SB21-1090 Screening compound: 1-({(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-N~4~,N~4~-dimethyl-1H-1,2,3-triazole-4-carboxamide
SB21-1090 Screening compound: 1-({(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-N~4~,N~4~-dimethyl-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-1090
1-({(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-N~4~,N~4~-dimethyl-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

SB21-1090

Molecular Formula

C15H21FN6O4S (C15 H21 FN6 O4 S)

Compound Name

1-({(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-N~4~,N~4~-dimethyl-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-{[(2S4S)-1-[(35-dimethyl-12-oxazol-4-yl)sulfonyl]-4-fluoropyrrolidin-2-yl]methyl}-NN-dimethyl-1H-123-triazole-4-carboxamide

SMILES

Cc1noc(C)c1S(N(C1)[C@H](Cn2nnc(C(N(C)C)=O)c2)C[C@@H]1F)(=O)=O

InChI

InChI=1S/C15H21FN6O4S/c1-9-14(10(2)26-18-9)27(24,25)22-6-11(16)5-12(22)7-21-8-13(17-19-21)15(23)20(3)4/h8,11-12H,5-7H2,1-4H3/t11-,12+/m1/s1

InChI Key

JZCIFKWNKNFZJY-NEPJUHHUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.974

Distribution Coefficient, logD

-0.974

Water Solubility, LogSw

-1.15

Polar Surface Area

97.224

Acid Dissociation Constant (pKa)

24.99

Base Dissociation Constant (pKb)

-3.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

SB21-1090 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 SB21-1090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1090?
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What is the minimum amount of SB21-1090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1090
  • 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 SB21-1090 available by request