SB21-0158 Screening compound: 1-[((2S,4S)-4-fluoro-1-{[5-(3-methylphenyl)-1,3-oxazol-4-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

SB21-0158 Screening compound: 1-[((2S,4S)-4-fluoro-1-{[5-(3-methylphenyl)-1,3-oxazol-4-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide
SB21-0158 Screening compound: 1-[((2S,4S)-4-fluoro-1-{[5-(3-methylphenyl)-1,3-oxazol-4-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-0158
1-[((2S,4S)-4-fluoro-1-{[5-(3-methylphenyl)-1,3-oxazol-4-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N-isopropyl-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

SB21-0158

Molecular Formula

C22H25FN6O3 (C22 H25 FN6 O3)

Compound Name

1-[((2S,4S)-4-fluoro-1-{[5-(3-methylphenyl)-1,3-oxazol-4-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-{[(2S4S)-4-fluoro-1-[5-(3-methylphenyl)-13-oxazole-4-carbonyl]pyrrolidin-2-yl]methyl}-N-(propan-2-yl)-1H-123-triazole-4-carboxamide

SMILES

CC(C)NC(c1cn(C[C@H](C[C@@H](C2)F)N2C(c2c(-c3cc(C)ccc3)ocn2)=O)nn1)=O

InChI

InChI=1S/C22H25FN6O3/c1-13(2)25-21(30)18-11-28(27-26-18)10-17-8-16(23)9-29(17)22(31)19-20(32-12-24-19)15-6-4-5-14(3)7-15/h4-7,11-13,16-17H,8-10H2,1-3H3,(H,25,30)/t16-,17+/m0/s1

InChI Key

YTGNVXQUMXRPFH-DLBZAZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.889

Distribution Coefficient, logD

1.889

Water Solubility, LogSw

-2.23

Polar Surface Area

85.841

Acid Dissociation Constant (pKa)

14.17

Base Dissociation Constant (pKb)

-1.86

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

SB21-0158 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

GABA Library (7115 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with SB21-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-0158?
Check Price and Availability of SB21-0158, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SB21-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-0158
  • 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 SB21-0158 available by request