SB42-0587 Screening compound: (5S,8aR)-5-benzyl-2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione

SB42-0587 Screening compound: (5S,8aR)-5-benzyl-2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione
SB42-0587 Screening compound: (5S,8aR)-5-benzyl-2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound SB42-0587
(5S,8aR)-5-benzyl-2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-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

SB42-0587

Molecular Formula

C24H26N4O3 (C24 H26 N4 O3)

Compound Name

(5S,8aR)-5-benzyl-2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7-methyltetrahydroimidazo[1,5-a]pyrazine-3,6(2H,5H)-dione

IUPAC name

(5S8aR)-5-benzyl-2-[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]-7-methyl-octahydroimidazo[15-a]pyrazine-36-dione

SMILES

CN(C[C@H](CN1CC(N(CC2)c3c2cccc3)=O)N([C@H]2Cc3ccccc3)C1=O)C2=O

InChI

InChI=1S/C24H26N4O3/c1-25-14-19-15-26(16-22(29)27-12-11-18-9-5-6-10-20(18)27)24(31)28(19)21(23(25)30)13-17-7-3-2-4-8-17/h2-10,19,21H,11-16H2,1H3/t19-,21-/m0/s1

InChI Key

XASBXJZBYXPSCD-FPOVZHCZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.074

Distribution Coefficient, logD

2.074

Water Solubility, LogSw

-2.47

Polar Surface Area

51.505

Acid Dissociation Constant (pKa)

19.73

Base Dissociation Constant (pKb)

3.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

SB42-0587 in Drug Discovery

Included in Screening Libraries

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 SB42-0587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB42-0587?
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What is the minimum amount of SB42-0587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB42-0587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB42-0587
  • 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 SB42-0587 available by request