S625-0979 Screening compound: (3R,5S)-5-(7-isobutyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-ol

S625-0979 Screening compound: (3R,5S)-5-(7-isobutyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-ol
S625-0979 Screening compound: (3R,5S)-5-(7-isobutyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S625-0979
(3R,5S)-5-(7-isobutyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-(4-pyridylmethyl)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

S625-0979

Molecular Formula

C19H28N6O (C19 H28 N6 O)

Compound Name

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

IUPAC name

(3R5S)-5-[7-(2-methylpropyl)-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl]-1-[(pyridin-4-yl)methyl]pyrrolidin-3-ol

SMILES

CC(C)CN1Cc2nnc([C@H](C3)N(Cc4ccncc4)C[C@@H]3O)n2CC1

InChI

InChI=1S/C19H28N6O/c1-14(2)10-23-7-8-25-18(13-23)21-22-19(25)17-9-16(26)12-24(17)11-15-3-5-20-6-4-15/h3-6,14,16-17,26H,7-13H2,1-2H3/t16-,17-/m1/s1

InChI Key

CNKQMOXRKXOYPX-IAGOWNOFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.176

Distribution Coefficient, logD

0.152

Water Solubility, LogSw

-0.47

Polar Surface Area

57.719

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.16

S625-0979 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S625-0979 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S625-0979?
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What is the minimum amount of S625-0979 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S625-0979
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S625-0979
  • 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 S625-0979 available by request