SB47-0642 Screening compound: [(3aR,6aR)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)methanone

SB47-0642 Screening compound: [(3aR,6aR)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)methanone
SB47-0642 Screening compound: [(3aR,6aR)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB47-0642
[(3aR,6aR)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)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

SB47-0642

Molecular Formula

C22H27N7O (C22 H27 N7 O)

Compound Name

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

IUPAC name

5-[(3aR6aR)-2-benzoyl-5-[(13-dimethyl-1H-pyrazol-5-yl)methyl]-octahydropyrrolo[34-c]pyrrol-3a-yl]-3-methyl-1H-124-triazole

SMILES

Cc1nn(C)c(CN(C[C@H]2CN(C3)C(c4ccccc4)=O)C[C@]23c2nc(C)n[nH]2)c1

InChI

InChI=1S/C22H27N7O/c1-15-9-19(27(3)26-15)12-28-10-18-11-29(20(30)17-7-5-4-6-8-17)14-22(18,13-28)21-23-16(2)24-25-21/h4-9,18H,10-14H2,1-3H3,(H,23,24,25)/t18-,22+/m1/s1

InChI Key

HUVJTEMJDGPJTP-GCJKJVERSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.712

Distribution Coefficient, logD

-4.861

Water Solubility, LogSw

-1.98

Polar Surface Area

68.014

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

12.47

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

SB47-0642 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB47-0642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB47-0642?
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What is the minimum amount of SB47-0642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB47-0642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB47-0642
  • 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 SB47-0642 available by request