S636-5209 Screening compound: 2-(cyclopropylmethyl)-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

S636-5209 Screening compound: 2-(cyclopropylmethyl)-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
S636-5209 Screening compound: 2-(cyclopropylmethyl)-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S636-5209
2-(cyclopropylmethyl)-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-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

S636-5209

Molecular Formula

C16H24N6O (C16 H24 N6 O)

Compound Name

2-(cyclopropylmethyl)-7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

IUPAC name

2-(cyclopropylmethyl)-7-[(35-dimethyl-1H-pyrazol-4-yl)methyl]-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

Cc1c(CN(CCC2=NN3CC4CC4)CCN2C3=O)c(C)n[nH]1

InChI

InChI=1S/C16H24N6O/c1-11-14(12(2)18-17-11)10-20-6-5-15-19-22(9-13-3-4-13)16(23)21(15)8-7-20/h13H,3-10H2,1-2H3,(H,17,18)

InChI Key

IGRPHMKNMBKROP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29018531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

316.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.527

Distribution Coefficient, logD

-2.013

Water Solubility, LogSw

-1.76

Polar Surface Area

61.495

Acid Dissociation Constant (pKa)

14.93

Base Dissociation Constant (pKb)

10.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.75

S636-5209 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 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

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S636-5209 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-5209?
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What is the minimum amount of S636-5209 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-5209
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-5209
  • 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 S636-5209 available by request