S584-0331 Screening compound: METHYL 4-({3-CYCLOPROPYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPINE-7-CARBONYL}AMINO)BENZOATE

S584-0331 Screening compound: METHYL 4-({3-CYCLOPROPYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPINE-7-CARBONYL}AMINO)BENZOATE
S584-0331 Screening compound: METHYL 4-({3-CYCLOPROPYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPINE-7-CARBONYL}AMINO)BENZOATE alternative view

Chemical Structure Depiction of ChemDiv screening compound S584-0331
METHYL 4-({3-CYCLOPROPYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPINE-7-CARBONYL}AMINO)BENZOATE

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

S584-0331

Molecular Formula

C18H21N5O3 (C18 H21 N5 O3)

Compound Name

METHYL 4-({3-CYCLOPROPYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPINE-7-CARBONYL}AMINO)BENZOATE

IUPAC name

n/a

SMILES

COC(c(cc1)ccc1NC(N1CCn2c(C3CC3)nnc2CC1)=O)=O

InChI

InChI=1S/C18H21N5O3/c1-26-17(24)13-4-6-14(7-5-13)19-18(25)22-9-8-15-20-21-16(12-2-3-12)23(15)11-10-22/h4-7,12H,2-3,8-11H2,1H3,(H,19,25)

InChI Key

YEKSKZIFTZKEHG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31976677

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.770

Distribution Coefficient, logD

1.679

Water Solubility, LogSw

-2.18

Polar Surface Area

72.237

Acid Dissociation Constant (pKa)

11.87

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

S584-0331 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral HBV Library (10007 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 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
  • Cancer
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S584-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S584-0331?
Check Price and Availability of S584-0331, 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 S584-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S584-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S584-0331
  • 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 S584-0331 available by request