SB36-0659 Screening compound: 1-((2S)-4,4-difluoro-2-{[4-(morpholinocarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-2-(3,5-dimethyl-4-isoxazolyl)-1-ethanone

SB36-0659 Screening compound: 1-((2S)-4,4-difluoro-2-{[4-(morpholinocarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-2-(3,5-dimethyl-4-isoxazolyl)-1-ethanone
SB36-0659 Screening compound: 1-((2S)-4,4-difluoro-2-{[4-(morpholinocarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-2-(3,5-dimethyl-4-isoxazolyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB36-0659
1-((2S)-4,4-difluoro-2-{[4-(morpholinocarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-2-(3,5-dimethyl-4-isoxazolyl)-1-ethanone

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

SB36-0659

Molecular Formula

C19H24F2N6O4 (C19 H24 F2 N6 O4)

Compound Name

1-((2S)-4,4-difluoro-2-{[4-(morpholinocarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)-2-(3,5-dimethyl-4-isoxazolyl)-1-ethanone

IUPAC name

1-[(2S)-44-difluoro-2-{[4-(morpholine-4-carbonyl)-1H-123-triazol-1-yl]methyl}pyrrolidin-1-yl]-2-(35-dimethyl-12-oxazol-4-yl)ethan-1-one

SMILES

Cc1noc(C)c1CC(N(C1)[C@H](Cn2nnc(C(N3CCOCC3)=O)c2)CC1(F)F)=O

InChI

InChI=1S/C19H24F2N6O4/c1-12-15(13(2)31-23-12)7-17(28)27-11-19(20,21)8-14(27)9-26-10-16(22-24-26)18(29)25-3-5-30-6-4-25/h10,14H,3-9,11H2,1-2H3/t14-/m1/s1

InChI Key

IWICVECMRXRXMQ-CQSZACIVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.157

Distribution Coefficient, logD

0.157

Water Solubility, LogSw

-0.34

Polar Surface Area

89.413

Acid Dissociation Constant (pKa)

14.76

Base Dissociation Constant (pKb)

-0.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.16

SB36-0659 in Drug Discovery

Included in Screening Libraries

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 SB36-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB36-0659?
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What is the minimum amount of SB36-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB36-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB36-0659
  • 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 SB36-0659 available by request