SB36-0553 Screening compound: ((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(3-methyl-2-thienyl)methanone

SB36-0553 Screening compound: ((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(3-methyl-2-thienyl)methanone
SB36-0553 Screening compound: ((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(3-methyl-2-thienyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB36-0553
((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(3-methyl-2-thienyl)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

SB36-0553

Molecular Formula

C18H21F2N5O2S (C18 H21 F2 N5 O2 S)

Compound Name

((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(3-methyl-2-thienyl)methanone

IUPAC name

1-{[(2S)-44-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl}-4-(pyrrolidine-1-carbonyl)-1H-123-triazole

SMILES

Cc1c(C(N(C2)[C@H](Cn3nnc(C(N4CCCC4)=O)c3)CC2(F)F)=O)scc1

InChI

InChI=1S/C18H21F2N5O2S/c1-12-4-7-28-15(12)17(27)25-11-18(19,20)8-13(25)9-24-10-14(21-22-24)16(26)23-5-2-3-6-23/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3/t13-/m0/s1

InChI Key

XFTDTOBDYAGFAI-ZDUSSCGKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.133

Distribution Coefficient, logD

2.133

Water Solubility, LogSw

-2.41

Polar Surface Area

61.378

Acid Dissociation Constant (pKa)

25.74

Base Dissociation Constant (pKb)

-2.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

SB36-0553 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SB36-0553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB36-0553?
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What is the minimum amount of SB36-0553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB36-0553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB36-0553
  • 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 SB36-0553 available by request