S584-0336 Screening compound: 3-cyclopropyl-N-[(4-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

S584-0336 Screening compound: 3-cyclopropyl-N-[(4-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
S584-0336 Screening compound: 3-cyclopropyl-N-[(4-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S584-0336
3-cyclopropyl-N-[(4-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

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

S584-0336

Molecular Formula

C17H20FN5O (C17 H20 FN5 O)

Compound Name

3-cyclopropyl-N-[(4-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

IUPAC name

3-cyclopropyl-N-[(4-fluorophenyl)methyl]-5H6H7H8H9H-[124]triazolo[43-d][14]diazepine-7-carboxamide

SMILES

O=C(NCc(cc1)ccc1F)N1CCn2c(C3CC3)nnc2CC1

InChI

InChI=1S/C17H20FN5O/c18-14-5-1-12(2-6-14)11-19-17(24)22-8-7-15-20-21-16(13-3-4-13)23(15)10-9-22/h1-2,5-6,13H,3-4,7-11H2,(H,19,24)

InChI Key

QWQSOPZGKQMAIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31991434

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.336

Distribution Coefficient, logD

1.245

Water Solubility, LogSw

-1.86

Polar Surface Area

52.385

Acid Dissociation Constant (pKa)

13.63

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.06

S584-0336 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Ion Channels
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S584-0336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S584-0336?
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What is the minimum amount of S584-0336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S584-0336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S584-0336
  • 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 S584-0336 available by request