S584-0335 Screening compound: 3-cyclopropyl-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

S584-0335 Screening compound: 3-cyclopropyl-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
S584-0335 Screening compound: 3-cyclopropyl-N-(2-phenylethyl)-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 S584-0335
3-cyclopropyl-N-(2-phenylethyl)-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

S584-0335

Molecular Formula

C18H23N5O (C18 H23 N5 O)

Compound Name

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

IUPAC name

3-cyclopropyl-N-(2-phenylethyl)-5H6H7H8H9H-[124]triazolo[43-d][14]diazepine-7-carboxamide

SMILES

O=C(NCCc1ccccc1)N1CCn2c(C3CC3)nnc2CC1

InChI

InChI=1S/C18H23N5O/c24-18(19-10-8-14-4-2-1-3-5-14)22-11-9-16-20-21-17(15-6-7-15)23(16)13-12-22/h1-5,15H,6-13H2,(H,19,24)

InChI Key

PDQDOMGRNVNNNQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31991433

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.723

Distribution Coefficient, logD

1.633

Water Solubility, LogSw

-1.83

Polar Surface Area

52.226

Acid Dissociation Constant (pKa)

15.42

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S584-0335 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral HBV Library (10007 compounds)

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 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)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Nervous system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S584-0335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S584-0335?
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What is the minimum amount of S584-0335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S584-0335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S584-0335
  • 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 S584-0335 available by request