SB42-0410 Screening compound: 2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)acetamide

SB42-0410 Screening compound: 2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)acetamide
SB42-0410 Screening compound: 2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB42-0410
2-[(5S,8aR)-5-isobutyl-7-(2-methoxyethyl)-3,6-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)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

SB42-0410

Molecular Formula

C18H27N5O4S (C18 H27 N5 O4 S)

Compound Name

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

IUPAC name

2-[(5S8aR)-7-(2-methoxyethyl)-5-(2-methylpropyl)-36-dioxo-octahydroimidazo[15-a]pyrazin-2-yl]-N-(13-thiazol-2-yl)acetamide

SMILES

CC(C)C[C@@H](C(N(CCOC)C[C@@H]1CN2CC(Nc3nccs3)=O)=O)N1C2=O

InChI

InChI=1S/C18H27N5O4S/c1-12(2)8-14-16(25)21(5-6-27-3)9-13-10-22(18(26)23(13)14)11-15(24)20-17-19-4-7-28-17/h4,7,12-14H,5-6,8-11H2,1-3H3,(H,19,20,24)/t13-,14-/m0/s1

InChI Key

BJPLPUFPRHVIQL-KBPBESRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.170

Distribution Coefficient, logD

1.169

Water Solubility, LogSw

-2.23

Polar Surface Area

78.587

Acid Dissociation Constant (pKa)

10.32

Base Dissociation Constant (pKb)

0.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

SB42-0410 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with SB42-0410 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB42-0410?
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What is the minimum amount of SB42-0410 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB42-0410
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB42-0410
  • 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 SB42-0410 available by request