SB54-0336 Screening compound: [5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl][(3S,4S)-3-(5-isopropyl-1,3,4-oxadiazol-2-yl)-4-(methoxymethyl)tetrahydro-1H-pyrrol-1-yl]methanone

SB54-0336 Screening compound: [5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl][(3S,4S)-3-(5-isopropyl-1,3,4-oxadiazol-2-yl)-4-(methoxymethyl)tetrahydro-1H-pyrrol-1-yl]methanone
SB54-0336 Screening compound: [5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl][(3S,4S)-3-(5-isopropyl-1,3,4-oxadiazol-2-yl)-4-(methoxymethyl)tetrahydro-1H-pyrrol-1-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB54-0336
[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl][(3S,4S)-3-(5-isopropyl-1,3,4-oxadiazol-2-yl)-4-(methoxymethyl)tetrahydro-1H-pyrrol-1-yl]methanone

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

SB54-0336

Molecular Formula

C22H30N6O4 (C22 H30 N6 O4)

Compound Name

[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl][(3S,4S)-3-(5-isopropyl-1,3,4-oxadiazol-2-yl)-4-(methoxymethyl)tetrahydro-1H-pyrrol-1-yl]methanone

IUPAC name

2-[(3S4S)-1-[5-(1-ethyl-35-dimethyl-1H-pyrazol-4-yl)-12-oxazole-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(propan-2-yl)-134-oxadiazole

SMILES

CCn1nc(C)c(-c2cc(C(N(C[C@@H]3COC)C[C@@H]3c3nnc(C(C)C)o3)=O)no2)c1C

InChI

InChI=1S/C22H30N6O4/c1-7-28-14(5)19(13(4)25-28)18-8-17(26-32-18)22(29)27-9-15(11-30-6)16(10-27)21-24-23-20(31-21)12(2)3/h8,12,15-16H,7,9-11H2,1-6H3/t15-,16+/m0/s1

InChI Key

WKCPDEUERLDSAM-JKSUJKDBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.940

Distribution Coefficient, logD

1.940

Water Solubility, LogSw

-2.43

Polar Surface Area

91.872

Acid Dissociation Constant (pKa)

24.11

Base Dissociation Constant (pKb)

3.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

59.09

SB54-0336 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB54-0336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB54-0336?
Check Price and Availability of SB54-0336, 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 SB54-0336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB54-0336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB54-0336
  • 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 SB54-0336 available by request