S625-0014 Screening compound: [3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl][5-(3-methylphenyl)-1,3-oxazol-4-yl]methanone

S625-0014 Screening compound: [3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl][5-(3-methylphenyl)-1,3-oxazol-4-yl]methanone
S625-0014 Screening compound: [3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl][5-(3-methylphenyl)-1,3-oxazol-4-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S625-0014
[3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl][5-(3-methylphenyl)-1,3-oxazol-4-yl]methanone

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

S625-0014

Molecular Formula

C21H24N6O3 (C21 H24 N6 O3)

Compound Name

[3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl][5-(3-methylphenyl)-1,3-oxazol-4-yl]methanone

IUPAC name

(3R5S)-1-methyl-5-{7-[5-(3-methylphenyl)-13-oxazole-4-carbonyl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}pyrrolidin-3-ol

SMILES

Cc1cccc(-c2c(C(N3Cc4nnc([C@H](C5)N(C)C[C@@H]5O)n4CC3)=O)nco2)c1

InChI

InChI=1S/C21H24N6O3/c1-13-4-3-5-14(8-13)19-18(22-12-30-19)21(29)26-6-7-27-17(11-26)23-24-20(27)16-9-15(28)10-25(16)2/h3-5,8,12,15-16,28H,6-7,9-11H2,1-2H3/t15-,16-/m0/s1

InChI Key

RHZZSKSHIYHSHS-HOTGVXAUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.280

Distribution Coefficient, logD

0.234

Water Solubility, LogSw

-1.64

Polar Surface Area

79.758

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.45

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

S625-0014 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S625-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S625-0014?
Check Price and Availability of S625-0014, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S625-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S625-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S625-0014
  • 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 S625-0014 available by request