SB36-0558 Screening compound: (1-{[(2S)-1-(3,5-difluorobenzyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanone

SB36-0558 Screening compound: (1-{[(2S)-1-(3,5-difluorobenzyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanone
SB36-0558 Screening compound: (1-{[(2S)-1-(3,5-difluorobenzyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB36-0558
(1-{[(2S)-1-(3,5-difluorobenzyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)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

SB36-0558

Molecular Formula

C19H21F4N5O (C19 H21 F4 N5 O)

Compound Name

(1-{[(2S)-1-(3,5-difluorobenzyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanone

IUPAC name

1-{[(2S)-1-[(35-difluorophenyl)methyl]-44-difluoropyrrolidin-2-yl]methyl}-4-(pyrrolidine-1-carbonyl)-1H-123-triazole

SMILES

O=C(c1cn(C[C@H](C2)N(Cc3cc(F)cc(F)c3)CC2(F)F)nn1)N1CCCC1

InChI

InChI=1S/C19H21F4N5O/c20-14-5-13(6-15(21)7-14)9-27-12-19(22,23)8-16(27)10-28-11-17(24-25-28)18(29)26-3-1-2-4-26/h5-7,11,16H,1-4,8-10,12H2/t16-/m0/s1

InChI Key

BLCSKMLDSMAZTF-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.567

Distribution Coefficient, logD

2.567

Water Solubility, LogSw

-2.59

Polar Surface Area

47.610

Acid Dissociation Constant (pKa)

25.91

Base Dissociation Constant (pKb)

3.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.63

SB36-0558 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 SB36-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB36-0558?
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What is the minimum amount of SB36-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB36-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB36-0558
  • 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 SB36-0558 available by request