S904-0538 Screening compound: 1-[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2-methylphenyl)-1-ethanone

S904-0538 Screening compound: 1-[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2-methylphenyl)-1-ethanone
S904-0538 Screening compound: 1-[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2-methylphenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-0538
1-[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2-methylphenyl)-1-ethanone

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

S904-0538

Molecular Formula

C25H29N5O2 (C25 H29 N5 O2)

Compound Name

1-[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2-methylphenyl)-1-ethanone

IUPAC name

1-{3-[(2S4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-7-yl}-2-(2-methylphenyl)ethan-1-one

SMILES

Cc1c(CC(N2Cc3nnc([C@H](C4)N(Cc5ccccc5)C[C@H]4O)n3CC2)=O)cccc1

InChI

InChI=1S/C25H29N5O2/c1-18-7-5-6-10-20(18)13-24(32)28-11-12-30-23(17-28)26-27-25(30)22-14-21(31)16-29(22)15-19-8-3-2-4-9-19/h2-10,21-22,31H,11-17H2,1H3/t21-,22+/m1/s1

InChI Key

STMDBTUTAJVGFJ-YADHBBJMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.408

Distribution Coefficient, logD

2.403

Water Solubility, LogSw

-2.38

Polar Surface Area

60.408

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with S904-0538 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S904-0538 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-0538
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-0538
  • 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 S904-0538 available by request