SB47-0695 Screening compound: 1-[(3aR,6aR)-3a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(3-pyridylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone

SB47-0695 Screening compound: 1-[(3aR,6aR)-3a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(3-pyridylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
SB47-0695 Screening compound: 1-[(3aR,6aR)-3a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(3-pyridylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB47-0695
1-[(3aR,6aR)-3a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(3-pyridylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(4-methyl-1H-pyrazol-1-yl)-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

SB47-0695

Molecular Formula

C22H26N8O2 (C22 H26 N8 O2)

Compound Name

1-[(3aR,6aR)-3a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(3-pyridylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone

IUPAC name

1-[(3aR6aR)-3a-(3-methyl-1H-124-triazol-5-yl)-5-(pyridine-3-carbonyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

SMILES

Cc1cn(CCC(N(C[C@H]2CN(C3)C(c4cnccc4)=O)C[C@]23c2nc(C)n[nH]2)=O)nc1

InChI

InChI=1S/C22H26N8O2/c1-15-8-24-30(10-15)7-5-19(31)28-11-18-12-29(20(32)17-4-3-6-23-9-17)14-22(18,13-28)21-25-16(2)26-27-21/h3-4,6,8-10,18H,5,7,11-14H2,1-2H3,(H,25,26,27)/t18-,22+/m1/s1

InChI Key

MZVZHAQJUUGKDV-GCJKJVERSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.421

Distribution Coefficient, logD

-0.421

Water Solubility, LogSw

-0.81

Polar Surface Area

90.873

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

3.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

SB47-0695 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Antibacterial Compounds Library (13827 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with SB47-0695 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB47-0695?
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What is the minimum amount of SB47-0695 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB47-0695
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB47-0695
  • 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 SB47-0695 available by request