SB29-0226 Screening compound: 3-{(2S,4S)-4-(benzyloxy)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole

SB29-0226 Screening compound: 3-{(2S,4S)-4-(benzyloxy)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole
SB29-0226 Screening compound: 3-{(2S,4S)-4-(benzyloxy)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound SB29-0226
3-{(2S,4S)-4-(benzyloxy)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]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

SB29-0226

Molecular Formula

C21H28N6O (C21 H28 N6 O)

Compound Name

3-{(2S,4S)-4-(benzyloxy)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]tetrahydro-1H-pyrrol-2-yl}-5-methyl-1H-1,2,4-triazole

IUPAC name

3-[(2S4S)-4-(benzyloxy)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]-5-methyl-1H-124-triazole

SMILES

CC(C)n1ncc(CN(C[C@H](C2)OCc3ccccc3)[C@@H]2c2n[nH]c(C)n2)c1

InChI

InChI=1S/C21H28N6O/c1-15(2)27-12-18(10-22-27)11-26-13-19(28-14-17-7-5-4-6-8-17)9-20(26)21-23-16(3)24-25-21/h4-8,10,12,15,19-20H,9,11,13-14H2,1-3H3,(H,23,24,25)/t19-,20+/m0/s1

InChI Key

CGMUKLUZIPCFAJ-VQTJNVASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.363

Distribution Coefficient, logD

-0.939

Water Solubility, LogSw

-2.51

Polar Surface Area

59.231

Acid Dissociation Constant (pKa)

9.89

Base Dissociation Constant (pKb)

11.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.62

SB29-0226 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with SB29-0226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB29-0226?
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What is the minimum amount of SB29-0226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB29-0226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB29-0226
  • 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 SB29-0226 available by request