SB42-0311 Screening compound: (5S,8aR)-2-(2,5-difluorobenzyl)-5-isobutyl-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione

SB42-0311 Screening compound: (5S,8aR)-2-(2,5-difluorobenzyl)-5-isobutyl-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione
SB42-0311 Screening compound: (5S,8aR)-2-(2,5-difluorobenzyl)-5-isobutyl-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound SB42-0311
(5S,8aR)-2-(2,5-difluorobenzyl)-5-isobutyl-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione

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

SB42-0311

Molecular Formula

C18H23F2N3O2 (C18 H23 F2 N3 O2)

Compound Name

(5S,8aR)-2-(2,5-difluorobenzyl)-5-isobutyl-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione

IUPAC name

(5S8aR)-2-[(25-difluorophenyl)methyl]-7-methyl-5-(2-methylpropyl)-octahydroimidazo[15-a]pyrazine-36-dione

SMILES

CC(C)C[C@@H](C(N(C)C[C@@H]1CN2Cc(cc(cc3)F)c3F)=O)N1C2=O

InChI

InChI=1S/C18H23F2N3O2/c1-11(2)6-16-17(24)21(3)9-14-10-22(18(25)23(14)16)8-12-7-13(19)4-5-15(12)20/h4-5,7,11,14,16H,6,8-10H2,1-3H3/t14-,16-/m0/s1

InChI Key

NLLXSSMYDNXYGR-HOCLYGCPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.773

Distribution Coefficient, logD

2.773

Water Solubility, LogSw

-3.03

Polar Surface Area

36.354

Acid Dissociation Constant (pKa)

20.37

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

SB42-0311 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 SB42-0311 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB42-0311?
Check Price and Availability of SB42-0311, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SB42-0311 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB42-0311
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB42-0311
  • 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 SB42-0311 available by request