S904-0989 Screening compound: 2-cyclopentyl-1-[(2S,4S)-4-hydroxy-2-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone

S904-0989 Screening compound: 2-cyclopentyl-1-[(2S,4S)-4-hydroxy-2-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone
S904-0989 Screening compound: 2-cyclopentyl-1-[(2S,4S)-4-hydroxy-2-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-0989
2-cyclopentyl-1-[(2S,4S)-4-hydroxy-2-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-1-yl]-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

S904-0989

Molecular Formula

C17H27N5O2 (C17 H27 N5 O2)

Compound Name

2-cyclopentyl-1-[(2S,4S)-4-hydroxy-2-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone

IUPAC name

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

SMILES

CN1Cc2nnc([C@H](C[C@@H](C3)O)N3C(CC3CCCC3)=O)n2CC1

InChI

InChI=1S/C17H27N5O2/c1-20-6-7-21-15(11-20)18-19-17(21)14-9-13(23)10-22(14)16(24)8-12-4-2-3-5-12/h12-14,23H,2-11H2,1H3/t13-,14+/m1/s1

InChI Key

GCKFWJYGPYXGOW-KGLIPLIRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.198

Distribution Coefficient, logD

0.190

Water Solubility, LogSw

-0.03

Polar Surface Area

60.736

Acid Dissociation Constant (pKa)

17.13

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

82.35

S904-0989 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S904-0989 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-0989?
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What is the minimum amount of S904-0989 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-0989
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-0989
  • 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 S904-0989 available by request