S636-3000 Screening compound: 2-benzyl-7-(cyclohexylcarbonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

S636-3000 Screening compound: 2-benzyl-7-(cyclohexylcarbonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
S636-3000 Screening compound: 2-benzyl-7-(cyclohexylcarbonyl)-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 S636-3000
2-benzyl-7-(cyclohexylcarbonyl)-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

S636-3000

Molecular Formula

C20H26N4O2 (C20 H26 N4 O2)

Compound Name

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

IUPAC name

2-benzyl-7-cyclohexanecarbonyl-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

O=C(C1CCCCC1)N(CCC1=NN2Cc3ccccc3)CCN1C2=O

InChI

InChI=1S/C20H26N4O2/c25-19(17-9-5-2-6-10-17)22-12-11-18-21-24(20(26)23(18)14-13-22)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2

InChI Key

OBHYHMAGVPGMNQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29017319

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.052

Distribution Coefficient, logD

3.052

Water Solubility, LogSw

-3.05

Polar Surface Area

50.164

Acid Dissociation Constant (pKa)

22.37

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

S636-3000 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S636-3000 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-3000?
Check Price and Availability of S636-3000, 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 S636-3000 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-3000
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-3000
  • 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 S636-3000 available by request