S636-5418 Screening compound: 2-benzyl-7-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

S636-5418 Screening compound: 2-benzyl-7-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
S636-5418 Screening compound: 2-benzyl-7-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-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 S636-5418
2-benzyl-7-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-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

S636-5418

Molecular Formula

C19H22N6O2 (C19 H22 N6 O2)

Compound Name

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

IUPAC name

n/a

SMILES

Cc1cn(CC(N(CCC2=NN3Cc4ccccc4)CCN2C3=O)=O)nc1

InChI

InChI=1S/C19H22N6O2/c1-15-11-20-23(12-15)14-18(26)22-8-7-17-21-25(19(27)24(17)10-9-22)13-16-5-3-2-4-6-16/h2-6,11-12H,7-10,13-14H2,1H3

InChI Key

CHEBARUSZAKOEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29013917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.106

Distribution Coefficient, logD

1.106

Water Solubility, LogSw

-1.52

Polar Surface Area

64.222

Acid Dissociation Constant (pKa)

22.37

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

S636-5418 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)

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 S636-5418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-5418?
Check Price and Availability of S636-5418, 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 S636-5418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-5418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-5418
  • 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 S636-5418 available by request