SB68-0548 Screening compound: N-{(5S)-3-[(benzylamino)carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl}-5-methyl-4-(1-pyrrolidinylmethyl)-3-isoxazolecarboxamide

SB68-0548 Screening compound: N-{(5S)-3-[(benzylamino)carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl}-5-methyl-4-(1-pyrrolidinylmethyl)-3-isoxazolecarboxamide
SB68-0548 Screening compound: N-{(5S)-3-[(benzylamino)carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl}-5-methyl-4-(1-pyrrolidinylmethyl)-3-isoxazolecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB68-0548
N-{(5S)-3-[(benzylamino)carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl}-5-methyl-4-(1-pyrrolidinylmethyl)-3-isoxazolecarboxamide

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

SB68-0548

Molecular Formula

C24H28N6O3 (C24 H28 N6 O3)

Compound Name

N-{(5S)-3-[(benzylamino)carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl}-5-methyl-4-(1-pyrrolidinylmethyl)-3-isoxazolecarboxamide

IUPAC name

N-[(5S)-3-(benzylcarbamoyl)-4H5H6H-pyrrolo[12-b]pyrazol-5-yl]-5-methyl-4-[(pyrrolidin-1-yl)methyl]-12-oxazole-3-carboxamide

SMILES

Cc1c(CN2CCCC2)c(C(N[C@@H]2Cn3ncc(C(NCc4ccccc4)=O)c3C2)=O)no1

InChI

InChI=1S/C24H28N6O3/c1-16-20(15-29-9-5-6-10-29)22(28-33-16)24(32)27-18-11-21-19(13-26-30(21)14-18)23(31)25-12-17-7-3-2-4-8-17/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H,25,31)(H,27,32)/t18-/m0/s1

InChI Key

RDIMJOOCSYAGLW-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.680

Distribution Coefficient, logD

-3.508

Water Solubility, LogSw

-2.34

Polar Surface Area

88.957

Acid Dissociation Constant (pKa)

11.55

Base Dissociation Constant (pKb)

12.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

SB68-0548 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with SB68-0548 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB68-0548?
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What is the minimum amount of SB68-0548 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB68-0548
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB68-0548
  • 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 SB68-0548 available by request