S904-0995 Screening compound: (3S,5S)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(3-phenylpropyl)tetrahydro-1H-pyrrol-3-ol

S904-0995 Screening compound: (3S,5S)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(3-phenylpropyl)tetrahydro-1H-pyrrol-3-ol
S904-0995 Screening compound: (3S,5S)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(3-phenylpropyl)tetrahydro-1H-pyrrol-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-0995
(3S,5S)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(3-phenylpropyl)tetrahydro-1H-pyrrol-3-ol

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

S904-0995

Molecular Formula

C19H27N5O (C19 H27 N5 O)

Compound Name

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

IUPAC name

(3S5S)-5-{7-methyl-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}-1-(3-phenylpropyl)pyrrolidin-3-ol

SMILES

CN1Cc2nnc([C@H](C3)N(CCCc4ccccc4)C[C@H]3O)n2CC1

InChI

InChI=1S/C19H27N5O/c1-22-10-11-24-18(14-22)20-21-19(24)17-12-16(25)13-23(17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17,25H,5,8-14H2,1H3/t16-,17+/m0/s1

InChI Key

ATKLOVGSBGPRHS-DLBZAZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.965

Distribution Coefficient, logD

0.934

Water Solubility, LogSw

-0.89

Polar Surface Area

47.934

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S904-0995 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 S904-0995 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-0995?
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What is the minimum amount of S904-0995 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-0995
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-0995
  • 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 S904-0995 available by request