SB42-1171 Screening compound: 2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-[(3,5-dimethyl-4-isoxazolyl)methyl]acetamide

SB42-1171 Screening compound: 2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-[(3,5-dimethyl-4-isoxazolyl)methyl]acetamide
SB42-1171 Screening compound: 2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-[(3,5-dimethyl-4-isoxazolyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB42-1171
2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-[(3,5-dimethyl-4-isoxazolyl)methyl]acetamide

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

SB42-1171

Molecular Formula

C21H33N5O5 (C21 H33 N5 O5)

Compound Name

2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-[(3,5-dimethyl-4-isoxazolyl)methyl]acetamide

IUPAC name

2-[(5S8aR)-7-(2-methoxyethyl)-5-(2-methylpropyl)-36-dioxo-octahydroimidazo[15-a]pyrazin-2-yl]-N-[(35-dimethyl-12-oxazol-4-yl)methyl]acetamide

SMILES

CC(C)C[C@@H](C(N(CCOC)C[C@@H]1CN2CC(NCc3c(C)onc3C)=O)=O)N1C2=O

InChI

InChI=1S/C21H33N5O5/c1-13(2)8-18-20(28)24(6-7-30-5)10-16-11-25(21(29)26(16)18)12-19(27)22-9-17-14(3)23-31-15(17)4/h13,16,18H,6-12H2,1-5H3,(H,22,27)/t16-,18-/m0/s1

InChI Key

POSNZYVXPHQTRJ-WMZOPIPTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.927

Distribution Coefficient, logD

0.927

Water Solubility, LogSw

-1.55

Polar Surface Area

91.469

Acid Dissociation Constant (pKa)

13.84

Base Dissociation Constant (pKb)

7.09

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

71.43

SB42-1171 in Drug Discovery

Included in Screening Libraries

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with SB42-1171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB42-1171?
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What is the minimum amount of SB42-1171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB42-1171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB42-1171
  • 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 SB42-1171 available by request