SB36-0550 Screening compound: (2S)-4,4-difluoro-N-(4-fluorobenzyl)-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide

SB36-0550 Screening compound: (2S)-4,4-difluoro-N-(4-fluorobenzyl)-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide
SB36-0550 Screening compound: (2S)-4,4-difluoro-N-(4-fluorobenzyl)-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB36-0550
(2S)-4,4-difluoro-N-(4-fluorobenzyl)-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide

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

SB36-0550

Molecular Formula

C20H23F3N6O2 (C20 H23 F3 N6 O2)

Compound Name

(2S)-4,4-difluoro-N-(4-fluorobenzyl)-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide

IUPAC name

(2S)-44-difluoro-N-[(4-fluorophenyl)methyl]-2-{[4-(pyrrolidine-1-carbonyl)-1H-123-triazol-1-yl]methyl}pyrrolidine-1-carboxamide

SMILES

O=C(c1cn(C[C@H](CC(C2)(F)F)N2C(NCc(cc2)ccc2F)=O)nn1)N1CCCC1

InChI

InChI=1S/C20H23F3N6O2/c21-15-5-3-14(4-6-15)10-24-19(31)29-13-20(22,23)9-16(29)11-28-12-17(25-26-28)18(30)27-7-1-2-8-27/h3-6,12,16H,1-2,7-11,13H2,(H,24,31)/t16-/m0/s1

InChI Key

WVDABYYTNMISDN-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.792

Distribution Coefficient, logD

1.792

Water Solubility, LogSw

-2.24

Polar Surface Area

70.503

Acid Dissociation Constant (pKa)

14.35

Base Dissociation Constant (pKb)

-2.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

SB36-0550 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SB36-0550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB36-0550?
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What is the minimum amount of SB36-0550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB36-0550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB36-0550
  • 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 SB36-0550 available by request