SB47-0495 Screening compound: [(3aS,6aS)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](2,6-dimethoxy-3-pyridyl)methanone

SB47-0495 Screening compound: [(3aS,6aS)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](2,6-dimethoxy-3-pyridyl)methanone
SB47-0495 Screening compound: [(3aS,6aS)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](2,6-dimethoxy-3-pyridyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB47-0495
[(3aS,6aS)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](2,6-dimethoxy-3-pyridyl)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

SB47-0495

Molecular Formula

C24H28N6O3 (C24 H28 N6 O3)

Compound Name

[(3aS,6aS)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](2,6-dimethoxy-3-pyridyl)methanone

IUPAC name

3-[(3aS6aS)-5-benzyl-3a-(3-methyl-1H-124-triazol-5-yl)-octahydropyrrolo[34-c]pyrrole-2-carbonyl]-26-dimethoxypyridine

SMILES

Cc1n[nH]c([C@@](CN(Cc2ccccc2)C2)(C3)[C@@H]2CN3C(c(ccc(OC)n2)c2OC)=O)n1

InChI

InChI=1S/C24H28N6O3/c1-16-25-23(28-27-16)24-14-29(11-17-7-5-4-6-8-17)12-18(24)13-30(15-24)22(31)19-9-10-20(32-2)26-21(19)33-3/h4-10,18H,11-15H2,1-3H3,(H,25,27,28)/t18-,24+/m1/s1

InChI Key

NYYVPWINWYIBFO-KOSHJBKYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.802

Distribution Coefficient, logD

-1.938

Water Solubility, LogSw

-3.21

Polar Surface Area

78.572

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

11.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.67

SB47-0495 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with SB47-0495 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB47-0495?
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What is the minimum amount of SB47-0495 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB47-0495
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB47-0495
  • 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 SB47-0495 available by request