S904-1461 Screening compound: 1-[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-3-phenyl-1-propanone

S904-1461 Screening compound: 1-[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-3-phenyl-1-propanone
S904-1461 Screening compound: 1-[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-3-phenyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-1461
1-[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-3-phenyl-1-propanone

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

S904-1461

Molecular Formula

C21H29N5O2 (C21 H29 N5 O2)

Compound Name

1-[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-3-phenyl-1-propanone

IUPAC name

1-{3-[(2S4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-2-yl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-7-yl}-3-phenylpropan-1-one

SMILES

CC(C)N(C[C@H](C1)O)[C@@H]1c1nnc(C2)n1CCN2C(CCc1ccccc1)=O

InChI

InChI=1S/C21H29N5O2/c1-15(2)26-13-17(27)12-18(26)21-23-22-19-14-24(10-11-25(19)21)20(28)9-8-16-6-4-3-5-7-16/h3-7,15,17-18,27H,8-14H2,1-2H3/t17-,18+/m1/s1

InChI Key

UDZSPTRYOYTFBT-MSOLQXFVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.49

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

1.375

Distribution Coefficient, logD

1.238

Water Solubility, LogSw

-1.63

Polar Surface Area

60.565

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S904-1461 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S904-1461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-1461?
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What is the minimum amount of S904-1461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-1461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-1461
  • 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 S904-1461 available by request