SB35-0027 Screening compound: 1-[(2S)-4,4-difluoro-2-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-1-yl]-3-(3-phenyl-4-isoxazolyl)-1-propanone

SB35-0027 Screening compound: 1-[(2S)-4,4-difluoro-2-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-1-yl]-3-(3-phenyl-4-isoxazolyl)-1-propanone
SB35-0027 Screening compound: 1-[(2S)-4,4-difluoro-2-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-1-yl]-3-(3-phenyl-4-isoxazolyl)-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB35-0027
1-[(2S)-4,4-difluoro-2-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-1-yl]-3-(3-phenyl-4-isoxazolyl)-1-propanone

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

SB35-0027

Molecular Formula

C19H19F2N5O2 (C19 H19 F2 N5 O2)

Compound Name

1-[(2S)-4,4-difluoro-2-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-1-yl]-3-(3-phenyl-4-isoxazolyl)-1-propanone

IUPAC name

1-[(2S)-44-difluoro-2-(3-methyl-1H-124-triazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-12-oxazol-4-yl)propan-1-one

SMILES

Cc1n[nH]c([C@H](CC(C2)(F)F)N2C(CCc2conc2-c2ccccc2)=O)n1

InChI

InChI=1S/C19H19F2N5O2/c1-12-22-18(24-23-12)15-9-19(20,21)11-26(15)16(27)8-7-14-10-28-25-17(14)13-5-3-2-4-6-13/h2-6,10,15H,7-9,11H2,1H3,(H,22,23,24)/t15-/m1/s1

InChI Key

FNWJAAYMHFHTRX-OAHLLOKOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.436

Distribution Coefficient, logD

2.436

Water Solubility, LogSw

-2.72

Polar Surface Area

73.750

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

1.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.84

SB35-0027 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

GABA Library (7115 compounds)

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
Structure:
  • Pool

References: we are preparing a list of scientific research reports with SB35-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB35-0027?
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What is the minimum amount of SB35-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB35-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB35-0027
  • 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 SB35-0027 available by request