S636-1946 Screening compound: 2-(cyclopropylmethyl)-7-(pyridine-3-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

S636-1946 Screening compound: 2-(cyclopropylmethyl)-7-(pyridine-3-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
S636-1946 Screening compound: 2-(cyclopropylmethyl)-7-(pyridine-3-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S636-1946
2-(cyclopropylmethyl)-7-(pyridine-3-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[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

S636-1946

Molecular Formula

C15H19N5O3S (C15 H19 N5 O3 S)

Compound Name

2-(cyclopropylmethyl)-7-(pyridine-3-sulfonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

IUPAC name

2-(cyclopropylmethyl)-7-(pyridine-3-sulfonyl)-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

O=C1N(CCN(CC2)S(c3cnccc3)(=O)=O)C2=NN1CC1CC1

InChI

InChI=1S/C15H19N5O3S/c21-15-19-9-8-18(24(22,23)13-2-1-6-16-10-13)7-5-14(19)17-20(15)11-12-3-4-12/h1-2,6,10,12H,3-5,7-9,11H2

InChI Key

DOBBVEBOVOTVHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29017311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.057

Distribution Coefficient, logD

1.052

Water Solubility, LogSw

-1.62

Polar Surface Area

75.076

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.30

S636-1946 in Drug Discovery

Included in Screening Libraries

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:
  • 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 S636-1946 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-1946?
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What is the minimum amount of S636-1946 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-1946
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-1946
  • 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 S636-1946 available by request