S904-1849 Screening compound: 1-(3-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypyrrolidin-2-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylpropan-1-one

S904-1849 Screening compound: 1-(3-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypyrrolidin-2-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylpropan-1-one
S904-1849 Screening compound: 1-(3-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypyrrolidin-2-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-1849
1-(3-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypyrrolidin-2-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylpropan-1-one

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

S904-1849

Molecular Formula

C20H25F2N5O2 (C20 H25 F2 N5 O2)

Compound Name

1-(3-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypyrrolidin-2-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylpropan-1-one

IUPAC name

1-{3-[(2S4S)-1-[(24-difluorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-7-yl}-2-methylpropan-1-one

SMILES

CC(C)C(N1Cc2nnc([C@H](C3)N(Cc(ccc(F)c4)c4F)C[C@H]3O)n2CC1)=O

InChI

InChI=1S/C20H25F2N5O2/c1-12(2)20(29)25-5-6-27-18(11-25)23-24-19(27)17-8-15(28)10-26(17)9-13-3-4-14(21)7-16(13)22/h3-4,7,12,15,17,28H,5-6,8-11H2,1-2H3/t15-,17+/m1/s1

InChI Key

VAEZJWALVJSDFB-WBVHZDCISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.45

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

1.260

Distribution Coefficient, logD

1.259

Water Solubility, LogSw

-1.99

Polar Surface Area

61.207

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

4.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.00

S904-1849 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with S904-1849 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-1849?
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What is the minimum amount of S904-1849 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-1849
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-1849
  • 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 S904-1849 available by request