S636-5047 Screening compound: 7-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)CARBONYL]-2-METHYL-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE

S636-5047 Screening compound: 7-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)CARBONYL]-2-METHYL-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE
S636-5047 Screening compound: 7-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)CARBONYL]-2-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 S636-5047
7-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)CARBONYL]-2-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

S636-5047

Molecular Formula

C14H18N6O2 (C14 H18 N6 O2)

Compound Name

7-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)CARBONYL]-2-METHYL-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE

IUPAC name

7-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2-methyl-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

CN1N=C(CCN(CC2)C(c3n[nH]c(C4CC4)c3)=O)N2C1=O

InChI

InChI=1S/C14H18N6O2/c1-18-14(22)20-7-6-19(5-4-12(20)17-18)13(21)11-8-10(15-16-11)9-2-3-9/h8-9H,2-7H2,1H3,(H,15,16)

InChI Key

CDFXBFVJYMGRFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29013916

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.849

Distribution Coefficient, logD

0.849

Water Solubility, LogSw

-1.61

Polar Surface Area

72.936

Acid Dissociation Constant (pKa)

12.76

Base Dissociation Constant (pKb)

-2.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.14

S636-5047 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 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 S636-5047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-5047?
Check Price and Availability of S636-5047, 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 S636-5047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-5047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-5047
  • 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 S636-5047 available by request