SB29-0147 Screening compound: 3-{(2S,4S)-4-methoxy-1-[4-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole

SB29-0147 Screening compound: 3-{(2S,4S)-4-methoxy-1-[4-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole
SB29-0147 Screening compound: 3-{(2S,4S)-4-methoxy-1-[4-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound SB29-0147
3-{(2S,4S)-4-methoxy-1-[4-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole

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

SB29-0147

Molecular Formula

C16H19F3N4O2 (C16 H19 F3 N4 O2)

Compound Name

3-{(2S,4S)-4-methoxy-1-[4-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole

IUPAC name

3-[(2S4S)-4-methoxy-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-yl]-5-methyl-1H-124-triazole

SMILES

Cc1nc([C@H](C2)N(Cc(cc3)ccc3OC(F)(F)F)C[C@H]2OC)n[nH]1

InChI

InChI=1S/C16H19F3N4O2/c1-10-20-15(22-21-10)14-7-13(24-2)9-23(14)8-11-3-5-12(6-4-11)25-16(17,18)19/h3-6,13-14H,7-9H2,1-2H3,(H,20,21,22)/t13-,14+/m1/s1

InChI Key

XSHRDQZUBLVZML-KGLIPLIRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.941

Distribution Coefficient, logD

2.937

Water Solubility, LogSw

-3.27

Polar Surface Area

50.522

Acid Dissociation Constant (pKa)

9.89

Base Dissociation Constant (pKb)

5.23

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

SB29-0147 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

Natural-Product-Based Library (3730 compounds)

Ion Channels Focused Library (26372 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Structure:
  • Pool
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with SB29-0147 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB29-0147?
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What is the minimum amount of SB29-0147 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB29-0147
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB29-0147
  • 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 SB29-0147 available by request