SB54-0111 Screening compound: 2-((3S,4S)-4-(METHOXYMETHYL)-1-{[3-(3-METHOXYPHENYL)-1H-PYRAZOL-4-YL]METHYL}TETRAHYDRO-1H-PYRROL-3-YL)-5-METHYL-1,3,4-OXADIAZOLE

SB54-0111 Screening compound: 2-((3S,4S)-4-(METHOXYMETHYL)-1-{[3-(3-METHOXYPHENYL)-1H-PYRAZOL-4-YL]METHYL}TETRAHYDRO-1H-PYRROL-3-YL)-5-METHYL-1,3,4-OXADIAZOLE
SB54-0111 Screening compound: 2-((3S,4S)-4-(METHOXYMETHYL)-1-{[3-(3-METHOXYPHENYL)-1H-PYRAZOL-4-YL]METHYL}TETRAHYDRO-1H-PYRROL-3-YL)-5-METHYL-1,3,4-OXADIAZOLE alternative view

Chemical Structure Depiction of ChemDiv screening compound SB54-0111
2-((3S,4S)-4-(METHOXYMETHYL)-1-{[3-(3-METHOXYPHENYL)-1H-PYRAZOL-4-YL]METHYL}TETRAHYDRO-1H-PYRROL-3-YL)-5-METHYL-1,3,4-OXADIAZOLE

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

SB54-0111

Molecular Formula

C20H25N5O3 (C20 H25 N5 O3)

Compound Name

2-((3S,4S)-4-(METHOXYMETHYL)-1-{[3-(3-METHOXYPHENYL)-1H-PYRAZOL-4-YL]METHYL}TETRAHYDRO-1H-PYRROL-3-YL)-5-METHYL-1,3,4-OXADIAZOLE

IUPAC name

n/a

SMILES

Cc1nnc([C@@H]2[C@@H](COC)CN(Cc3c[nH]nc3-c3cc(OC)ccc3)C2)o1

InChI

InChI=1S/C20H25N5O3/c1-13-22-24-20(28-13)18-11-25(10-16(18)12-26-2)9-15-8-21-23-19(15)14-5-4-6-17(7-14)27-3/h4-8,16,18H,9-12H2,1-3H3,(H,21,23)/t16-,18+/m1/s1

InChI Key

WZHMWYOGBMIDEQ-AEFFLSMTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.973

Distribution Coefficient, logD

-1.749

Water Solubility, LogSw

-2.56

Polar Surface Area

74.105

Acid Dissociation Constant (pKa)

11.97

Base Dissociation Constant (pKb)

11.12

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.00

SB54-0111 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 SB54-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB54-0111?
Check Price and Availability of SB54-0111, 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 SB54-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB54-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB54-0111
  • 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 SB54-0111 available by request