SB29-0545 Screening compound: 1-[(2S,4S)-4-[(3-methylbenzyl)oxy]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tetrahydro-1H-pyrrol-1-yl]-2-(2-thienyl)-1-ethanone

SB29-0545 Screening compound: 1-[(2S,4S)-4-[(3-methylbenzyl)oxy]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tetrahydro-1H-pyrrol-1-yl]-2-(2-thienyl)-1-ethanone
SB29-0545 Screening compound: 1-[(2S,4S)-4-[(3-methylbenzyl)oxy]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tetrahydro-1H-pyrrol-1-yl]-2-(2-thienyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB29-0545
1-[(2S,4S)-4-[(3-methylbenzyl)oxy]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tetrahydro-1H-pyrrol-1-yl]-2-(2-thienyl)-1-ethanone

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

SB29-0545

Molecular Formula

C21H24N4O2S (C21 H24 N4 O2 S)

Compound Name

1-[(2S,4S)-4-[(3-methylbenzyl)oxy]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tetrahydro-1H-pyrrol-1-yl]-2-(2-thienyl)-1-ethanone

IUPAC name

1-[(2S4S)-2-(5-methyl-1H-124-triazol-3-yl)-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

SMILES

Cc1nc([C@H](C[C@@H](C2)OCc3cc(C)ccc3)N2C(Cc2cccs2)=O)n[nH]1

InChI

InChI=1S/C21H24N4O2S/c1-14-5-3-6-16(9-14)13-27-17-10-19(21-22-15(2)23-24-21)25(12-17)20(26)11-18-7-4-8-28-18/h3-9,17,19H,10-13H2,1-2H3,(H,22,23,24)/t17-,19+/m1/s1

InChI Key

HDXKKSNQDZPVFJ-MJGOQNOKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.361

Distribution Coefficient, logD

3.360

Water Solubility, LogSw

-3.51

Polar Surface Area

57.510

Acid Dissociation Constant (pKa)

9.89

Base Dissociation Constant (pKb)

0.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

SB29-0545 in Drug Discovery

Included in Screening Libraries

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 SB29-0545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB29-0545?
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What is the minimum amount of SB29-0545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB29-0545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB29-0545
  • 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 SB29-0545 available by request